Orca 5.0.2 RELEASE 1 2 3 4 5 6 14s9p3d1f 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s5p3d1f 5s3p2d1f 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 S P O O O N N 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 1 2 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 295.1894609999998 AuxInfo=1/0/N:20,17,18,9,10,11,19,15,16,13,14,12,8,6,7,5,3,4,2,1/E:(2,3)(4,5,6)(8,9)(14,15)/CRV:8.3,9.3,11.3,12.3,14.2,15.2,19.4,20.1/rA:43nS1P4OOON2N2CCCCC3CC3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;;s8;s8;s8;s6s7s8;s3;s4;s6s14;s7s14;s13;s13;s5;s19;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s20;/rC:1.5578,-.1286,2.3681;1.7894,.2048,.5059;3.058,1.0913,.1676;.6233,1.0493,-.2541;1.8266,-1.089,-.4406;-2.4769,-.5129,-1.2387;-2.7774,.5477,.8384;-4.6774,-.5796,-.1578;-4.9059,-1.4303,1.0975;-5.0638,-1.3823,-1.3964;-5.5409,.6851,-.077;-3.2195,-.1627,-.198;3.3487,1.7995,-1.0583;-.6728,.6135,-.2185;-1.2096,-.1305,-1.2496;-1.5171,.9318,.8348;4.418,2.8118,-.7028;3.7972,.8476,-2.1499;2.2756,-2.3655,.0308;3.774,-2.4148,.2241;-4.305,-2.3413,1.0756;-5.9541,-1.7278,1.1622;-4.6527,-.8796,2.0026;-4.4773,-2.296,-1.4878;-6.1168,-1.6628,-1.3346;-4.922,-.8098,-2.3125;-5.4048,1.3153,-.9578;-5.297,1.2768,.8044;-6.5972,.415,-.0234;2.4472,2.3271,-1.3795;-.6051,-.4187,-2.1034;-1.1581,1.5077,1.6813;4.0863,3.4739,.0959;5.3348,2.3175,-.3796;4.6531,3.4244,-1.5729;4.0872,1.4189,-3.0321;3.0101,.1579,-2.4478;4.6628,.2666,-1.8285;1.7579,-2.6095,.961;1.9559,-3.0747,-.7319;4.0721,-3.4289,.4921;4.3045,-2.1383,-.6869;4.0949,-1.7548,1.0299; 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 1237 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 170 Dim 964 ENuc 2005.1631926175 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 3.748e-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 0.211 sec Total time needed 0.604 sec 16 15 8 8 8 7 7 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 1 295.1894609999998 AuxInfo=1/0/N:20,17,18,9,10,11,19,15,16,13,14,12,8,6,7,5,3,4,2,1/E:(2,3)(4,5,6)(8,9)(14,15)/CRV:8.3,9.3,11.3,12.3,14.2,15.2,19.4,20.1/rA:43nS1P4OOON2N2CCCCC3CC3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;;s8;s8;s8;s6s7s8;s3;s4;s6s14;s7s14;s13;s13;s5;s19;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s20;/rC:1.5578,-.1286,2.3681;1.7894,.2048,.5059;3.058,1.0913,.1676;.6233,1.0493,-.2541;1.8266,-1.089,-.4406;-2.4769,-.5129,-1.2387;-2.7774,.5477,.8384;-4.6774,-.5796,-.1578;-4.9059,-1.4303,1.0975;-5.0638,-1.3823,-1.3964;-5.5409,.6851,-.077;-3.2195,-.1627,-.198;3.3487,1.7995,-1.0583;-.6728,.6135,-.2185;-1.2096,-.1305,-1.2496;-1.5171,.9318,.8348;4.418,2.8118,-.7028;3.7972,.8476,-2.1499;2.2756,-2.3655,.0308;3.774,-2.4148,.2241;-4.305,-2.3413,1.0756;-5.9541,-1.7278,1.1622;-4.6527,-.8796,2.0026;-4.4773,-2.296,-1.4878;-6.1168,-1.6628,-1.3346;-4.922,-.8098,-2.3125;-5.4048,1.3153,-.9578;-5.297,1.2768,.8044;-6.5972,.415,-.0234;2.4472,2.3271,-1.3795;-.6051,-.4187,-2.1034;-1.1581,1.5077,1.6813;4.0863,3.4739,.0959;5.3348,2.3175,-.3796;4.6531,3.4244,-1.5729;4.0872,1.4189,-3.0321;3.0101,.1579,-2.4478;4.6628,.2666,-1.8285;1.7579,-2.6095,.961;1.9559,-3.0747,-.7319;4.0721,-3.4289,.4921;4.3045,-2.1383,-.6869;4.0949,-1.7548,1.0299; 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 4 295.1894609999998 AuxInfo=1/0/N:20,17,18,9,10,11,19,15,16,13,14,12,8,6,7,5,3,4,2,1/E:(2,3)(4,5,6)(8,9)(14,15)/CRV:8.3,9.3,11.3,12.3,14.2,15.2,19.4,20.1/rA:43nS1P4OOON2N2CCCCC3CC3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;;s8;s8;s8;s6s7s8;s3;s4;s6s14;s7s14;s13;s13;s5;s19;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s20;/rC:1.5578,-.1286,2.3681;1.7894,.2048,.5059;3.058,1.0913,.1676;.6233,1.0493,-.2541;1.8266,-1.089,-.4406;-2.4769,-.5129,-1.2387;-2.7774,.5477,.8384;-4.6774,-.5796,-.1578;-4.9059,-1.4303,1.0975;-5.0638,-1.3823,-1.3964;-5.5409,.6851,-.077;-3.2195,-.1627,-.198;3.3487,1.7995,-1.0583;-.6728,.6135,-.2185;-1.2096,-.1305,-1.2496;-1.5171,.9318,.8348;4.418,2.8118,-.7028;3.7972,.8476,-2.1499;2.2756,-2.3655,.0308;3.774,-2.4148,.2241;-4.305,-2.3413,1.0756;-5.9541,-1.7278,1.1622;-4.6527,-.8796,2.0026;-4.4773,-2.296,-1.4878;-6.1168,-1.6628,-1.3346;-4.922,-.8098,-2.3125;-5.4048,1.3153,-.9578;-5.297,1.2768,.8044;-6.5972,.415,-.0234;2.4472,2.3271,-1.3795;-.6051,-.4187,-2.1034;-1.1581,1.5077,1.6813;4.0863,3.4739,.0959;5.3348,2.3175,-.3796;4.6531,3.4244,-1.5729;4.0872,1.4189,-3.0321;3.0101,.1579,-2.4478;4.6628,.2666,-1.8285;1.7579,-2.6095,.961;1.9559,-3.0747,-.7319;4.0721,-3.4289,.4921;4.3045,-2.1383,-.6869;4.0949,-1.7548,1.0299; -1584.17467615 2005.16319262 -3589.33786877 -6158.91810811 2569.58023934 -3163.13858809 1578.96391193 2.00330012 84.999746990616 84.999746990616 169.999493981233 -118.046944944612 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -2419.3152 -2103.4958 -524.9718 -524.5423 -524.4922 -392.5740 -392.5560 -281.8735 -281.8477 -281.5601 -281.5229 -281.1637 -281.1497 -279.9809 -279.7497 -279.6884 -279.6834 -279.0993 -279.0834 -278.9621 -217.8999 -184.7019 -162.2101 -162.0554 -162.0419 -134.4612 -134.4386 -134.3775 -33.5774 -32.1762 -31.8042 -30.3815 -27.5659 -25.8642 -25.3329 -24.4525 -24.1515 -23.0964 -22.4079 -21.8125 -21.6409 -21.3457 -21.0736 -20.8104 -20.0170 -19.0469 -18.4342 -17.7153 -17.6548 -17.4554 -16.4918 -16.1287 -15.9897 -15.8357 -15.3961 -15.0128 -14.9131 -14.8118 -14.7124 -14.2812 -14.1479 -13.9772 -13.8208 -13.7327 -13.5948 -13.4206 -13.0807 -12.9630 -12.8656 -12.8066 -12.4957 -12.2737 -12.2511 -12.0580 -11.8507 -11.4892 -11.4767 -11.3933 -11.2788 -11.1362 -10.8609 -9.6525 -9.4782 -9.2676 -9.1406 0.8228 1.3826 2.7961 3.0349 3.1950 3.3354 3.4901 3.6510 3.9813 4.0707 4.3593 4.4472 4.5160 4.6343 4.6691 4.7867 4.8209 4.8660 5.0267 5.0821 5.2217 5.2905 5.3577 5.5048 5.5598 5.8100 5.8709 6.0424 6.1249 6.3327 6.3904 6.5477 6.6610 6.7250 6.8975 6.9501 7.0241 7.0812 7.2449 7.2930 7.3762 7.4466 7.6307 7.8923 7.9439 8.0747 8.3567 8.4873 8.6010 8.6177 8.7272 8.9036 9.1895 9.2814 9.3027 9.5424 9.7661 9.8523 9.9966 10.1575 10.2075 10.3277 10.5764 10.7271 10.8125 10.9798 11.1935 11.3171 11.4157 11.4829 11.7061 11.8152 11.9435 12.1470 12.2961 12.3363 12.4873 12.5960 12.7670 12.8394 13.0280 13.0450 13.1235 13.3396 13.4222 13.5826 13.6062 13.6689 13.8610 13.9267 13.9936 14.0209 14.1116 14.2659 14.3644 14.4345 14.5526 14.6331 14.7472 14.7606 14.8021 14.8712 14.9014 15.0290 15.0384 15.2067 15.3526 15.4621 15.5092 15.6491 15.8146 15.9361 16.0081 16.1632 16.2834 16.5628 16.6802 16.8944 17.0542 17.1173 17.3982 17.5882 17.7278 17.8751 18.1108 18.3221 18.3849 18.4145 18.6996 18.7599 18.8932 19.3785 19.4065 19.4901 19.8590 20.1065 20.2710 20.3472 20.5037 20.6033 20.9125 21.0685 21.2111 21.3704 21.5130 21.6412 21.8757 21.9063 22.0527 22.3364 22.6222 22.8428 22.8971 23.1642 23.2349 23.4553 23.4651 23.7992 24.1296 24.3012 24.3281 24.4129 24.5682 24.7970 24.8642 24.9546 25.2018 25.4008 25.5643 25.7463 25.8220 26.0691 26.4092 26.5372 26.6222 26.8176 26.9741 27.0843 27.2488 27.4380 27.5872 27.6597 27.8830 27.9145 28.0955 28.1449 28.4325 28.5253 28.6741 28.7306 28.9990 29.0744 29.2986 29.4440 29.7473 29.8177 30.0071 30.1099 30.3084 30.3938 30.4437 30.5575 30.7411 30.9761 31.1662 31.3099 31.6469 31.8797 31.9837 32.2623 32.3627 32.5442 32.6733 32.7739 32.9272 33.0592 33.3861 33.5708 33.6907 33.7924 33.9623 34.0477 34.3653 34.4265 34.4846 34.6004 34.7873 34.8889 35.1146 35.2451 35.3995 35.4746 35.7195 36.0676 36.4372 36.6212 36.9124 37.0364 37.1949 37.3685 37.5893 37.7106 37.9193 38.0132 38.2932 38.4991 38.6132 38.7235 38.9557 39.0152 39.2592 39.3613 39.5729 39.7863 39.8625 40.1412 40.2584 40.5235 40.7510 40.9093 41.0715 41.1672 41.3176 41.4512 41.4790 41.7472 41.8879 42.0382 42.1281 42.2579 42.3033 42.5498 42.6775 42.8606 42.9678 43.1013 43.1773 43.2353 43.2572 43.4801 43.5576 43.8325 43.9572 43.9858 44.1253 44.2256 44.4642 44.5613 44.6114 44.7663 44.8931 45.0748 45.3704 45.4428 45.5165 45.6060 45.6757 45.6907 45.9584 46.1313 46.1709 46.4301 46.5206 46.6003 46.8563 46.9847 47.0652 47.2843 47.4897 47.7091 47.7204 47.9060 48.0302 48.3392 48.4607 48.7183 48.8098 48.9131 49.2255 49.3830 49.5496 49.8546 49.9189 50.1019 50.4813 50.8752 51.1695 51.2046 51.3489 51.4687 51.7000 52.2330 52.3849 52.5574 52.8219 53.3790 53.7984 54.1757 54.6208 55.1478 55.3970 55.6786 55.7959 55.9463 56.4896 56.8255 56.9320 57.2391 57.5749 57.8076 57.9422 58.4726 58.5519 58.7496 59.0940 59.1348 59.6975 59.9148 59.9886 60.3718 60.6487 60.9564 61.0693 61.5010 61.5459 62.0277 62.3874 62.4297 62.6124 62.7579 62.9595 63.4366 63.6635 63.7406 64.0849 64.5927 65.2180 65.2337 66.0757 66.1800 66.4308 66.9771 67.1965 67.6663 67.8298 68.1723 68.4952 68.9447 69.0012 69.2804 69.5078 69.6174 69.9969 70.4925 70.7392 70.8962 70.9470 71.1821 71.2299 71.4136 71.5799 71.6602 72.0793 72.1875 72.2465 72.6511 73.0126 73.2043 73.5352 73.6012 73.7486 73.9453 74.1686 74.3283 74.5979 75.0611 75.2020 75.5733 75.9780 76.2761 76.5189 76.7921 77.0236 77.3456 77.6385 77.8852 77.9289 78.0437 78.0920 78.3999 78.7614 78.8713 78.9616 79.4165 79.5000 79.5644 79.6524 79.9288 80.0082 80.2712 80.5845 80.6602 80.7460 80.7855 80.9442 81.3054 81.3607 81.4166 81.5373 81.6893 81.8408 81.9338 82.0243 82.1478 82.5798 82.7332 82.8178 82.9672 83.1197 83.3277 83.6443 83.8030 83.8835 84.2019 84.3753 84.6061 84.6524 84.8111 85.0210 85.2198 85.4086 85.4541 85.6063 85.9233 86.0945 86.2926 86.4057 86.5028 86.5731 86.8016 86.9978 87.1399 87.3290 87.4277 87.7467 87.9910 88.0305 88.4215 88.5683 88.7479 88.8390 89.0639 89.1474 89.2438 89.5838 89.7904 89.9573 90.3375 90.5054 90.6605 90.7247 91.0280 91.1900 91.2105 91.4042 91.5711 91.8123 91.9861 92.0487 92.2956 92.4303 92.6601 92.9574 93.2704 93.3835 93.4960 93.9724 94.0637 94.1536 94.3346 94.4505 94.6952 94.8462 94.8787 94.9853 95.0930 95.4062 95.6670 95.8884 95.9989 96.3028 96.4560 96.5403 96.9084 97.0903 97.2809 97.3725 97.4425 97.9460 98.0161 98.1071 98.2548 98.3669 98.5052 98.7480 98.9206 99.1965 99.5671 99.6952 99.8764 99.9232 100.0821 100.2751 100.4418 100.7775 100.8607 100.9083 101.1909 101.3169 101.4095 101.7087 101.9194 102.3479 102.4161 102.8050 102.8812 103.2651 103.3466 103.6350 103.8324 103.9930 104.2929 104.7098 104.7767 105.0525 105.3675 105.5767 105.6803 105.9040 106.0274 106.0525 106.3599 106.4591 106.8717 107.0319 107.1745 107.1994 107.3001 107.3447 107.5388 107.9895 108.1273 108.4637 108.6792 108.7938 108.8193 109.0173 109.3600 109.4964 109.6799 109.8637 109.9768 110.2637 110.6030 110.8735 111.2478 111.4977 111.6297 111.6637 111.8638 112.0814 112.2518 112.4081 112.5388 112.8228 113.2004 113.4065 113.4915 113.6778 113.7283 113.8808 113.9555 114.0139 114.2610 114.4458 114.5824 114.6431 114.8002 114.9889 115.1176 115.3601 115.5848 115.8000 115.9762 116.1164 116.2598 116.2766 116.3743 116.6376 116.7828 117.0020 117.0414 117.1895 117.2519 117.5062 117.6897 117.7504 118.3232 118.4717 118.6720 118.8693 119.4353 119.4670 119.6324 119.6615 120.0496 120.5059 120.8570 120.9748 121.0734 121.3432 121.7651 121.9739 122.0404 122.4565 122.5515 123.0420 123.1958 123.2945 123.9569 124.1144 124.8130 124.9980 125.1253 125.4161 125.6317 125.8548 126.2394 126.8846 126.9829 127.7561 127.9415 128.2070 128.4002 128.6097 128.6141 128.9608 129.0294 129.0469 129.2082 129.3676 129.7217 130.2694 130.3867 131.1086 131.4441 131.6325 131.7173 131.7428 132.4512 132.5036 132.8929 133.0051 133.1454 133.2062 133.4336 133.5758 133.8197 134.0506 134.2014 134.3080 134.4441 134.5119 134.6539 134.8275 135.1211 135.2338 135.6717 136.1076 136.3290 136.5829 137.8225 138.0983 138.4613 139.1552 139.6676 140.2183 140.5189 140.8413 141.3579 141.4809 141.5569 141.6791 142.1912 142.3831 142.5078 142.6222 142.7996 142.9056 143.0699 143.3301 143.4272 143.5949 143.6487 144.4004 144.7290 144.8113 145.1412 145.4285 145.6582 145.8019 146.1289 146.3301 146.5229 146.9468 147.0540 147.4529 147.6512 147.7877 148.0286 148.0623 148.2727 148.3532 148.4802 148.5387 148.7110 148.9747 149.0850 149.1937 149.2922 149.4089 149.5551 149.8271 150.0712 150.1827 150.2151 150.4032 150.7460 151.0383 151.1046 151.9494 152.3536 152.4060 152.4936 152.6433 152.8561 152.9520 153.5346 153.7330 154.0306 154.1694 154.3009 154.6641 154.7325 154.8825 154.9795 155.2506 155.3199 155.9923 156.3869 156.6623 156.7529 157.2203 157.6144 157.9825 158.2383 158.4528 158.5200 158.6538 158.7819 159.1368 159.9145 160.0811 160.5209 160.7261 161.2745 161.9452 162.5391 163.3649 164.3175 165.0924 167.6620 167.8931 168.6032 169.1806 170.6028 172.0648 172.9374 174.7830 176.1051 178.1088 180.6898 181.3749 182.3266 183.0376 184.9760 186.0921 187.1171 187.2268 187.4548 188.7138 189.5388 190.2466 191.4239 192.2273 193.5570 195.0160 196.7447 197.0668 198.7033 199.7840 202.0208 204.1243 217.2355 228.2967 232.8569 247.1887 247.7845 260.1292 444.3361 527.0366 626.1979 628.4112 629.9266 635.8017 636.7226 638.1946 645.2216 645.4644 646.2202 646.2404 648.1802 648.4137 651.9458 887.6653 895.1266 1203.8815 1207.6587 1208.3896 -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 S P O O O N N 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 -0.355303 0.675836 -0.298795 -0.350994 -0.330372 -0.299116 -0.337437 0.255607 -0.315934 -0.277365 -0.317340 0.220800 0.120607 0.220199 -0.019742 -0.013606 -0.221075 -0.272553 0.020350 -0.235552 0.091968 0.082912 0.105389 0.089010 0.084575 0.088575 0.091178 0.104408 0.083348 0.077509 0.113405 0.123072 0.098986 0.085288 0.074821 0.095565 0.099021 0.083417 0.099469 0.093830 0.091642 0.080504 0.093894 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 S P O O O N N 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 16.3553 14.3242 8.2988 8.3510 8.3304 7.2991 7.3374 5.7444 6.3159 6.2774 6.3173 5.7792 5.8794 5.7798 6.0197 6.0136 6.2211 6.2726 5.9796 6.2356 0.9080 0.9171 0.8946 0.9110 0.9154 0.9114 0.9088 0.8956 0.9167 0.9225 0.8866 0.8769 0.9010 0.9147 0.9252 0.9044 0.9010 0.9166 0.9005 0.9062 0.9084 0.9195 0.9061 16.0000 15.0000 8.0000 8.0000 8.0000 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 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 -0.3553 0.6758 -0.2988 -0.3510 -0.3304 -0.2991 -0.3374 0.2556 -0.3159 -0.2774 -0.3173 0.2208 0.1206 0.2202 -0.0197 -0.0136 -0.2211 -0.2726 0.0204 -0.2356 0.0920 0.0829 0.1054 0.0890 0.0846 0.0886 0.0912 0.1044 0.0833 0.0775 0.1134 0.1231 0.0990 0.0853 0.0748 0.0956 0.0990 0.0834 0.0995 0.0938 0.0916 0.0805 0.0939 2.0971 5.5374 2.1539 2.0894 2.0597 3.0962 3.0716 3.7189 3.9385 3.9308 3.9373 3.9572 3.8801 3.7113 4.1398 4.1482 3.9223 3.9161 3.8775 3.9002 1.0061 1.0050 1.0174 1.0161 1.0039 1.0162 1.0061 1.0176 1.0055 1.0056 1.0133 1.0158 1.0116 1.0097 1.0081 1.0149 1.0165 1.0054 1.0159 0.9927 1.0144 1.0032 1.0189 2.0971 5.5374 2.1539 2.0894 2.0597 3.0962 3.0716 3.7189 3.9385 3.9308 3.9373 3.9572 3.8801 3.7113 4.1398 4.1482 3.9223 3.9161 3.8775 3.9002 1.0061 1.0050 1.0174 1.0161 1.0039 1.0162 1.0061 1.0176 1.0055 1.0056 1.0133 1.0158 1.0116 1.0097 1.0081 1.0149 1.0165 1.0054 1.0159 0.9927 1.0144 1.0032 1.0189 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 1.9555 1.2465 1.0540 1.1182 0.8762 0.8743 0.8746 1.4736 1.5317 1.3793 1.5731 0.9187 0.9628 0.9154 0.9682 0.9866 0.9908 0.9889 0.9832 0.9998 0.9833 0.9871 0.9896 0.9905 0.9678 0.9528 1.0025 1.3955 1.3664 1.0076 0.9967 0.9918 0.9860 0.9844 0.9875 0.9817 0.9924 0.9616 0.9916 0.9805 0.9869 0.9892 0.9770 0 1 1 2 1 3 1 4 2 12 3 13 4 18 5 11 5 14 6 11 6 15 7 8 7 9 7 10 7 11 8 20 8 21 8 22 9 23 9 24 9 25 10 26 10 27 10 28 12 16 12 17 12 29 13 14 13 15 14 30 15 31 16 32 16 33 16 34 17 35 17 36 17 37 18 19 18 38 18 39 19 40 19 41 19 42 -0.021172071 -1584.195848222388 -6.59082 7.71566 1.12485 -5.40092 5.33345 -0.06747 -11.22790 9.96796 -1.25993 1.69034 4.29651