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 N N N N N 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 1 1 1 1 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 3 250.19399999999985 AuxInfo=1/0/N:18,19,14,16,12,10,8,6,7,9,20,11,13,15,17,3,5,4,2,1/CRV:11.3,12.3,13.3,14.3,15.3,17.2,18.2,19.2/rA:45nNN2NN2N2CCCCCC3CC3CC3CC3CCC3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;;;s6;s6;s7;s8;s9;s10;s2s11;s12;s1s3s11;s13;s1s2s5;s14;s16;s4s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s14;s14;s16;s16;s18;s18;s18;s19;s19;s19;s3;s3;s20;/rC:-.6301,-2.5313,.9565;1.0299,-3.1513,-.596;-.8645,-.477,1.9406;-1.6978,-3.0569,1.576;-.7185,-4.5867,.2264;1.2963,2.8673,-.4206;.7765,1.44,-.5247;.6872,3.8214,-1.4453;1.4787,.4756,.434;-.8321,3.9696,-1.3878;.9415,-.9258,.3527;-1.3562,4.4807,-.0506;1.4932,-1.9222,-.4891;-2.8675,4.6976,-.0152;-.1823,-1.264,1.0898;2.7222,-1.6384,-1.3092;-.0351,-3.4579,.1331;-3.3602,5.8033,-.9397;3.9962,-1.9639,-.5311;-1.6894,-4.285,1.0944;2.3825,2.8615,-.5548;1.1296,3.2454,.5933;-.3024,1.4153,-.3389;.9013,1.0759,-1.5494;1.1434,4.8081,-1.3199;.9694,3.4865,-2.4481;1.3965,.8505,1.4608;2.551,.4814,.2316;-1.1326,4.6537,-2.1854;-1.3148,3.0157,-1.6246;-.8497,5.4189,.2034;-1.0878,3.7748,.7419;-3.164,4.935,1.0098;-3.3737,3.7599,-.2649;2.7422,-.6017,-1.6505;2.6742,-2.265,-2.1995;-3.1918,5.5679,-1.9906;-4.43,5.9716,-.8158;-2.8535,6.7468,-.7289;3.9953,-3.0083,-.2218;4.0915,-1.3515,.3666;4.8806,-1.7949,-1.1451;-1.7183,-.8339,2.336;-.7182,.5138,1.9399;-2.4394,-4.9989,1.3999; 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 1255 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 150 Dim 970 ENuc 1560.1517297948 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 20 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-07 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 3.000e-11 Eh TCut 1.000e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-07 Eh 1-El. energy change 1.000e-04 Eh TolErr 1.000e-07 Smallest eigenvalue 1.577e-05 Time for diagonalization 0.390 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.215 sec Total time needed 0.609 sec 7 7 7 7 7 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 1 250.19399999999985 AuxInfo=1/0/N:18,19,14,16,12,10,8,6,7,9,20,11,13,15,17,3,5,4,2,1/CRV:11.3,12.3,13.3,14.3,15.3,17.2,18.2,19.2/rA:45nNN2NN2N2CCCCCC3CC3CC3CC3CCC3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;;;s6;s6;s7;s8;s9;s10;s2s11;s12;s1s3s11;s13;s1s2s5;s14;s16;s4s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s14;s14;s16;s16;s18;s18;s18;s19;s19;s19;s3;s3;s20;/rC:-.6301,-2.5313,.9565;1.0299,-3.1513,-.596;-.8645,-.477,1.9406;-1.6978,-3.0569,1.576;-.7185,-4.5867,.2264;1.2963,2.8673,-.4206;.7765,1.44,-.5247;.6872,3.8214,-1.4453;1.4787,.4756,.434;-.8321,3.9696,-1.3878;.9415,-.9258,.3527;-1.3562,4.4807,-.0506;1.4932,-1.9222,-.4891;-2.8675,4.6976,-.0152;-.1823,-1.264,1.0898;2.7222,-1.6384,-1.3092;-.0351,-3.4579,.1331;-3.3602,5.8033,-.9397;3.9962,-1.9639,-.5311;-1.6894,-4.285,1.0944;2.3825,2.8615,-.5548;1.1296,3.2454,.5933;-.3024,1.4153,-.3389;.9013,1.0759,-1.5494;1.1434,4.8081,-1.3199;.9694,3.4865,-2.4481;1.3965,.8505,1.4608;2.551,.4814,.2316;-1.1326,4.6537,-2.1854;-1.3148,3.0157,-1.6246;-.8497,5.4189,.2034;-1.0878,3.7748,.7419;-3.164,4.935,1.0098;-3.3737,3.7599,-.2649;2.7422,-.6017,-1.6505;2.6742,-2.265,-2.1995;-3.1918,5.5679,-1.9906;-4.43,5.9716,-.8158;-2.8535,6.7468,-.7289;3.9953,-3.0083,-.2218;4.0915,-1.3515,.3666;4.8806,-1.7949,-1.1451;-1.7183,-.8339,2.336;-.7182,.5138,1.9399;-2.4394,-4.9989,1.3999; 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 4 250.19399999999985 AuxInfo=1/0/N:18,19,14,16,12,10,8,6,7,9,20,11,13,15,17,3,5,4,2,1/CRV:11.3,12.3,13.3,14.3,15.3,17.2,18.2,19.2/rA:45nNN2NN2N2CCCCCC3CC3CC3CC3CCC3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;;;s6;s6;s7;s8;s9;s10;s2s11;s12;s1s3s11;s13;s1s2s5;s14;s16;s4s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s14;s14;s16;s16;s18;s18;s18;s19;s19;s19;s3;s3;s20;/rC:-.6301,-2.5313,.9565;1.0299,-3.1513,-.596;-.8645,-.477,1.9406;-1.6978,-3.0569,1.576;-.7185,-4.5867,.2264;1.2963,2.8673,-.4206;.7765,1.44,-.5247;.6872,3.8214,-1.4453;1.4787,.4756,.434;-.8321,3.9696,-1.3878;.9415,-.9258,.3527;-1.3562,4.4807,-.0506;1.4932,-1.9222,-.4891;-2.8675,4.6976,-.0152;-.1823,-1.264,1.0898;2.7222,-1.6384,-1.3092;-.0351,-3.4579,.1331;-3.3602,5.8033,-.9397;3.9962,-1.9639,-.5311;-1.6894,-4.285,1.0944;2.3825,2.8615,-.5548;1.1296,3.2454,.5933;-.3024,1.4153,-.3389;.9013,1.0759,-1.5494;1.1434,4.8081,-1.3199;.9694,3.4865,-2.4481;1.3965,.8505,1.4608;2.551,.4814,.2316;-1.1326,4.6537,-2.1854;-1.3148,3.0157,-1.6246;-.8497,5.4189,.2034;-1.0878,3.7748,.7419;-3.164,4.935,1.0098;-3.3737,3.7599,-.2649;2.7422,-.6017,-1.6505;2.6742,-2.265,-2.1995;-3.1918,5.5679,-1.9906;-4.43,5.9716,-.8158;-2.8535,6.7468,-.7289;3.9953,-3.0083,-.2218;4.0915,-1.3515,.3666;4.8806,-1.7949,-1.1451;-1.7183,-.8339,2.336;-.7182,.5138,1.9399;-2.4394,-4.9989,1.3999; -860.51135047 1560.15172979 -2420.66308026 -4261.73327663 1841.07019636 -1717.10841744 856.59706697 2.00456957 75.000002214971 75.000002214971 150.000004429942 -85.955123692661 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -395.1637 -393.6403 -392.9986 -392.1330 -391.7729 -282.7999 -282.0919 -281.2525 -280.9947 -280.1848 -280.1238 -279.9079 -279.7465 -279.7423 -279.6600 -279.6342 -279.6288 -279.5856 -279.4778 -279.3594 -33.3385 -29.8675 -29.2072 -27.6961 -26.0156 -25.8799 -25.4544 -24.7431 -24.1345 -23.4912 -22.4639 -21.5515 -21.3096 -20.8471 -20.2391 -19.6493 -19.4257 -19.1133 -18.8149 -18.2485 -17.5673 -16.7524 -16.7258 -16.4860 -16.1691 -15.6586 -15.4142 -15.2069 -14.9047 -14.5835 -14.5126 -14.3245 -14.2390 -13.7044 -13.6430 -13.5227 -13.4450 -12.9663 -12.7543 -12.5984 -12.3609 -12.2484 -12.0857 -12.0382 -12.0222 -11.8507 -11.7011 -11.3334 -11.2755 -11.0455 -10.7921 -10.1687 -9.7833 -9.2957 -8.3424 1.1260 1.7129 2.1492 2.9855 3.1181 3.2374 3.5144 3.7526 3.9043 4.0402 4.1574 4.2507 4.4521 4.7023 4.7721 4.8580 4.9263 4.9633 5.0998 5.2718 5.3714 5.4649 5.5457 5.6974 5.8582 5.9161 6.0675 6.1074 6.3356 6.3487 6.5096 6.5890 6.7943 6.9328 7.0698 7.2763 7.3436 7.4010 7.6248 7.7158 7.8649 7.9011 8.0900 8.0988 8.2239 8.4000 8.4984 8.5590 8.7373 8.9140 9.1078 9.1609 9.2447 9.3222 9.4909 9.7343 9.7758 9.8582 10.0381 10.1202 10.2249 10.5722 10.7448 10.9596 11.2091 11.2585 11.4187 11.6122 11.7266 11.9986 12.1669 12.3186 12.3844 12.5285 12.6197 12.6873 12.8985 13.0021 13.0602 13.1573 13.2339 13.3389 13.4204 13.4532 13.5299 13.6481 13.7858 13.8055 13.9403 14.0569 14.1174 14.2069 14.2954 14.3970 14.4912 14.5449 14.5816 14.6358 14.7175 14.7895 14.9541 15.0341 15.1768 15.2121 15.3409 15.4125 15.5367 15.6882 15.7191 15.8671 15.8976 15.9859 16.0563 16.2835 16.4608 16.5524 16.7322 16.8610 17.0062 17.0584 17.0702 17.5264 17.5883 17.7314 17.7674 17.9574 18.0541 18.2335 18.3543 18.5127 18.8543 19.0358 19.1904 19.3862 19.5599 19.6044 19.8189 19.9711 20.0378 20.1292 20.3808 20.4148 20.6918 21.1175 21.1853 21.3012 21.4454 21.6150 21.7562 21.9930 22.0849 22.2820 22.3991 22.4541 22.8316 23.0618 23.2127 23.3943 23.5663 23.7599 23.8967 24.0824 24.2663 24.3511 24.5155 24.7054 24.8682 25.1192 25.1972 25.4704 25.5486 25.7857 26.0024 26.1523 26.3441 26.4923 26.6175 26.9293 27.1217 27.2497 27.4202 27.6771 27.9331 28.0248 28.1285 28.3260 28.5652 28.5797 28.8296 29.1061 29.1442 29.1812 29.5263 29.6608 29.9071 29.9616 30.2040 30.2563 30.5191 30.7263 30.8712 30.9301 31.1667 31.4513 31.4985 31.7899 31.9596 32.0200 32.0782 32.3686 32.4473 32.6092 32.8078 32.9234 33.0811 33.1775 33.3126 33.4088 33.5437 33.7067 33.9504 34.1847 34.2325 34.3946 34.5560 34.6350 34.8366 34.9603 35.1021 35.1519 35.3540 35.4807 35.6039 35.9863 36.0990 36.4115 36.4517 36.6212 36.8855 36.9745 37.0275 37.4535 37.6186 37.8371 37.8862 37.9916 38.1459 38.4961 38.5925 38.7687 38.8785 39.1688 39.2278 39.4607 39.5747 39.7769 39.9057 40.1162 40.3474 40.4627 40.7133 40.8050 41.0820 41.1487 41.3230 41.4115 41.5324 41.6448 41.8080 41.9429 41.9574 42.0396 42.2874 42.3352 42.4528 42.6055 42.8886 42.9194 43.0128 43.1021 43.2665 43.3450 43.4986 43.6374 43.8902 43.9477 44.1599 44.2146 44.3576 44.3850 44.5064 44.5765 44.7614 44.8897 45.1560 45.3055 45.3787 45.6230 45.7380 45.9975 46.0112 46.2757 46.3772 46.6706 46.7599 46.9165 47.0687 47.0983 47.2097 47.4821 47.6781 47.9070 48.0564 48.1078 48.4491 48.6321 48.7059 48.8318 48.9109 49.2270 49.6206 49.9856 50.0260 50.1231 50.3347 50.5235 50.7211 50.8636 51.4890 51.6406 51.8662 51.9283 52.4591 52.6146 52.8114 53.2979 54.0077 54.2087 54.6904 55.3398 55.6611 56.2933 56.5129 56.7705 57.3033 57.6923 57.9452 57.9944 58.2242 58.3965 58.5013 58.8484 59.2161 59.7083 60.0211 60.2757 60.4260 60.5260 60.6770 61.0834 61.1325 61.3538 61.5965 62.2940 62.4067 62.7930 62.9897 63.1540 63.6076 63.7725 64.3751 64.5842 64.7421 65.1796 65.4548 65.9097 66.1175 66.2552 66.9542 67.1767 67.6356 67.9988 68.2157 68.6549 68.8317 69.0877 69.5839 69.9923 70.1135 70.3318 70.7437 70.9666 71.2904 71.3189 71.3899 71.7215 71.8302 72.2028 72.2889 72.5667 72.7697 72.8246 72.9903 73.3358 73.4658 73.6616 73.8374 73.9982 74.3481 74.3850 74.4888 74.9840 75.0214 75.5034 75.8179 76.2817 76.4225 76.5512 76.8177 77.0920 77.2440 77.4656 77.6532 78.1106 78.4786 78.5801 78.6353 78.9053 78.9741 79.1015 79.2627 79.4172 79.8435 80.0769 80.2021 80.3874 80.5480 80.6595 80.8905 81.1521 81.2405 81.3657 81.4422 81.6543 81.7839 81.9224 82.0315 82.1532 82.1625 82.5628 82.6938 82.7542 82.9260 83.4491 83.5046 83.7164 83.9427 83.9961 84.1094 84.4318 84.5128 84.5796 84.8870 84.9670 85.2419 85.4399 85.5503 85.6575 85.7323 85.8058 86.0460 86.2647 86.3887 86.6090 86.6244 86.8195 87.0699 87.1575 87.3583 87.4370 87.6291 87.7179 87.8339 87.9096 88.0334 88.1558 88.2404 88.5072 88.7470 88.8386 88.8870 89.1715 89.3349 89.4987 89.5824 89.6941 89.8753 89.9682 90.0150 90.1366 90.1750 90.3313 90.3707 90.4220 90.5610 90.8850 91.0349 91.0957 91.3073 91.4170 91.6033 91.7077 91.8252 92.1054 92.2156 92.3431 92.6242 92.6984 92.9055 93.0110 93.1351 93.2184 93.4395 93.5745 93.8841 94.0693 94.3953 94.5028 94.5721 94.6615 94.7863 94.9717 95.4469 95.8869 96.1023 96.2696 96.4885 96.6954 96.8039 96.9712 97.2667 97.4481 97.8280 97.8701 98.0305 98.0870 98.2142 98.6034 98.7835 99.0275 99.1678 99.4213 99.4694 99.9426 100.2378 100.3671 100.5863 100.6467 100.8977 100.9611 101.0105 101.3714 101.5438 101.6497 101.8141 101.9717 102.1364 102.2248 102.2976 102.5205 102.6877 102.9683 103.0364 103.3800 103.5112 103.5907 103.7931 103.8503 104.0912 104.2732 104.4479 104.5434 104.5652 104.8173 105.0265 105.3939 105.5534 105.9498 106.0053 106.3281 106.4527 106.4979 106.6641 107.0099 107.1343 107.3848 107.4878 107.7201 107.8489 108.0047 108.2246 108.2858 108.4521 108.6536 108.6965 108.8415 108.9818 109.1423 109.1810 109.4753 109.5376 109.6717 109.7590 109.9866 110.1529 110.1916 110.4633 110.6844 110.7987 110.9386 111.0269 111.2359 111.3942 111.6291 111.8180 111.9635 112.1540 112.2187 112.3127 112.5141 112.5734 112.7964 112.8683 113.0222 113.3208 113.5473 113.6373 113.7812 114.0657 114.1492 114.2398 114.3768 114.4201 114.5377 114.7483 114.9800 115.0986 115.3403 115.5050 115.5336 115.7118 115.8334 115.9330 116.0719 116.3204 116.4219 116.6994 116.7635 117.0888 117.1965 117.3833 117.5887 117.7025 117.9979 118.0170 118.2978 118.4756 118.8780 119.1061 119.1671 119.3501 119.4974 119.6153 119.7982 119.9451 120.0905 120.4206 120.4982 120.8038 121.0177 121.0743 121.2640 121.5558 121.8399 122.0133 122.2190 122.3077 122.7308 122.8329 123.0506 123.2712 123.5337 123.6585 123.9464 124.2136 124.5216 124.7827 125.2335 125.3810 125.6109 125.7557 125.9504 126.1383 126.5701 126.7913 127.0679 127.1467 127.6252 128.0010 128.4088 128.5212 128.8211 128.9721 129.1827 129.3570 129.3942 129.8254 130.0699 130.2135 130.4945 130.5680 130.7229 130.9611 131.1763 131.3512 131.4713 131.5736 131.6601 132.1189 132.5158 132.7972 132.9055 133.1041 133.1316 133.2612 133.6975 134.1838 134.3270 134.3738 134.5635 134.8107 135.1518 135.1974 135.3811 135.4871 135.7648 135.9574 136.0309 136.1437 136.3482 136.6524 136.8371 136.8473 137.0973 137.2707 137.5168 137.9504 138.0902 138.4248 138.6616 138.8641 138.9610 139.0397 139.4629 139.7009 140.0330 140.1103 140.2378 140.7072 140.8270 141.0663 141.2903 141.3793 141.5259 142.0044 142.0822 142.3752 142.5749 142.7639 143.3380 143.5447 143.7810 143.8937 144.2991 144.7677 144.8211 144.9679 145.5123 145.8798 146.1685 146.6184 146.7386 146.9544 147.2819 147.4089 147.8649 147.9969 148.3525 148.4788 148.6445 148.7020 148.9859 149.0567 149.2336 149.3426 149.7266 150.0015 150.2166 150.3626 150.4198 150.6608 151.1181 151.4023 151.6503 151.7341 151.7879 151.9020 152.0505 152.2564 152.5746 152.7961 152.9881 153.3443 153.3929 153.4801 153.8669 154.0804 154.2300 154.4176 154.5828 154.7173 154.8694 155.1031 155.1379 155.8630 156.0394 156.2121 156.2973 156.4933 156.5768 156.6502 157.3711 157.5822 157.6868 158.1973 158.3041 158.4034 158.5320 158.6524 159.2421 159.2988 159.4635 159.8216 159.8779 160.0993 160.6656 161.4579 161.6031 161.8086 161.9244 162.5921 162.7485 163.7216 164.4187 166.9856 168.6996 170.7161 173.7062 175.6915 177.7127 180.9057 182.4728 185.1080 190.1386 197.3498 629.0993 635.0311 636.2846 638.1783 639.0004 639.9026 640.4639 641.0666 641.7257 642.3629 642.8640 645.4733 646.1833 646.6324 647.0731 879.1010 885.3629 890.7000 896.5805 906.8646 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 N N N N N 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 0.145817 -0.295395 -0.269758 -0.401412 -0.306153 -0.122154 -0.156705 -0.161236 -0.183471 -0.134662 -0.083130 -0.123956 0.170731 -0.107647 0.223580 -0.145030 0.216099 -0.254915 -0.261392 0.097956 0.081525 0.065462 0.065174 0.085210 0.076378 0.075862 0.088511 0.090417 0.082242 0.069324 0.068415 0.055012 0.068045 0.053083 0.065649 0.095983 0.074645 0.087154 0.075879 0.104326 0.073536 0.087737 0.176995 0.159507 0.126761 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 N N N N N 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 6.8542 7.2954 7.2698 7.4014 7.3062 6.1222 6.1567 6.1612 6.1835 6.1347 6.0831 6.1240 5.8293 6.1076 5.7764 6.1450 5.7839 6.2549 6.2614 5.9020 0.9185 0.9345 0.9348 0.9148 0.9236 0.9241 0.9115 0.9096 0.9178 0.9307 0.9316 0.9450 0.9320 0.9469 0.9344 0.9040 0.9254 0.9128 0.9241 0.8957 0.9265 0.9123 0.8230 0.8405 0.8732 7.0000 7.0000 7.0000 7.0000 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 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 0.1458 -0.2954 -0.2698 -0.4014 -0.3062 -0.1222 -0.1567 -0.1612 -0.1835 -0.1347 -0.0831 -0.1240 0.1707 -0.1076 0.2236 -0.1450 0.2161 -0.2549 -0.2614 0.0980 0.0815 0.0655 0.0652 0.0852 0.0764 0.0759 0.0885 0.0904 0.0822 0.0693 0.0684 0.0550 0.0680 0.0531 0.0656 0.0960 0.0746 0.0872 0.0759 0.1043 0.0735 0.0877 0.1770 0.1595 0.1268 3.3395 3.0483 3.2770 2.7688 3.0623 3.8271 3.7825 3.9290 3.8254 3.8491 3.5795 3.8712 3.8863 3.9074 4.1388 3.8966 4.3524 3.9404 3.9164 4.0702 1.0156 1.0069 1.0153 1.0198 1.0101 1.0093 1.0116 1.0140 1.0127 1.0040 1.0110 1.0121 1.0060 1.0092 1.0060 1.0250 1.0026 1.0068 1.0023 1.0074 1.0049 1.0059 1.0392 1.0295 1.0002 3.3395 3.0483 3.2770 2.7688 3.0623 3.8271 3.7825 3.9290 3.8254 3.8491 3.5795 3.8712 3.8863 3.9074 4.1388 3.8966 4.3524 3.9404 3.9164 4.0702 1.0156 1.0069 1.0153 1.0198 1.0101 1.0093 1.0116 1.0140 1.0127 1.0040 1.0110 1.0121 1.0060 1.0092 1.0060 1.0250 1.0026 1.0068 1.0023 1.0074 1.0049 1.0059 1.0392 1.0295 1.0002 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.9371 1.2182 1.1366 1.5278 1.4235 1.2361 0.9601 0.9876 1.5646 1.5779 1.4286 0.8811 0.9325 1.0078 1.0136 0.8933 1.0358 1.0037 0.9341 1.0138 1.0156 0.8338 1.0367 1.0218 0.9166 1.0031 1.0018 1.2620 1.4499 0.9473 1.0033 1.0044 0.9539 0.9428 1.0084 1.0035 0.9337 1.0159 0.9968 0.9932 0.9966 0.9924 0.9888 0.9881 0.9952 0.9745 0 3 0 14 0 16 1 12 1 16 2 14 2 42 2 43 3 19 4 16 4 19 5 6 5 7 5 20 5 21 6 8 6 22 6 23 7 9 7 24 7 25 8 10 8 26 8 27 9 11 9 28 9 29 10 12 10 14 11 13 11 30 11 31 12 15 13 17 13 32 13 33 15 18 15 34 15 35 17 36 17 37 17 38 18 39 18 40 18 41 19 44 -0.019280787 -860.530631252656 2.22633 -2.14164 0.08470 44.69477 -42.21843 2.47633 -8.23327 8.74795 0.51468 2.53067 6.43246