Orca 5.0.2 RELEASE 1 2 3 4 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 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 O O O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 1 1 1 1 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 282.1861999999998 AuxInfo=1/0/N:22,18,21,19,20,16,17,10,11,12,13,7,6,8,14,9,15,5,4,3,1,2/E:(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,19.1/rA:41nOOOO1NCCC3C3C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s5s6;s1;s2;s8;s8;s9s10;s9s11;s2;s3s4s5;s14;s14;s3;s16;s17;s19s20;s18;s6;s6;s7;s7;s10;s11;s12;s13;s5;s16;s17;s18;s18;s19;s20;s21;s22;s22;s22;/rC:-1.5142,-.6021,-.4727;3.9792,-.2074,-.389;-5.9545,2.3803,1.3062;-5.0346,2.1972,-.7487;-4.6809,.6333,.8623;-2.3239,.2571,.3104;-3.7633,-.1819,.106;-.1688,-.4751,-.3957;2.6128,-.3647,-.3742;.5813,-1.3507,-1.1815;.4877,.4564,.4006;1.9625,-1.2943,-1.1789;1.8772,.4993,.4151;4.8054,-1.2978,-.3409;-5.2026,1.7749,.3825;4.4907,-2.4569,.3588;6.0277,-1.174,-.9892;-6.6281,3.5949,.9477;5.4124,-3.4947,.3968;6.9417,-2.2153,-.9334;6.6381,-3.3827,-.2453;-5.7278,4.8054,1.0249;-2.0612,.1814,1.3714;-2.1941,1.3004,.0017;-4.0277,-.1447,-.9504;-3.8832,-1.2154,.4317;.0755,-2.0749,-1.8079;-.0547,1.156,1.0215;2.5212,-1.9734,-1.8103;2.3816,1.2258,1.0395;-4.8248,.4067,1.8341;3.5453,-2.5585,.8761;6.2612,-.2656,-1.5298;-7.4352,3.6785,1.6735;-7.0821,3.4989,-.0394;5.1664,-4.3969,.9415;7.8929,-2.1128,-1.439;7.3503,-4.1959,-.2082;-5.2737,4.9009,2.0114;-4.9361,4.7828,.2775;-6.3249,5.7007,.8482; 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 1287 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 160 Dim 948 ENuc 1613.3896436091 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 7.618e-06 Time for diagonalization 0.399 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.342 sec Total time needed 0.747 sec 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 282.1861999999998 AuxInfo=1/0/N:22,18,21,19,20,16,17,10,11,12,13,7,6,8,14,9,15,5,4,3,1,2/E:(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,19.1/rA:41nOOOO1NCCC3C3C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s5s6;s1;s2;s8;s8;s9s10;s9s11;s2;s3s4s5;s14;s14;s3;s16;s17;s19s20;s18;s6;s6;s7;s7;s10;s11;s12;s13;s5;s16;s17;s18;s18;s19;s20;s21;s22;s22;s22;/rC:-1.5142,-.6021,-.4727;3.9792,-.2074,-.389;-5.9545,2.3803,1.3062;-5.0346,2.1972,-.7487;-4.6809,.6333,.8623;-2.3239,.2571,.3104;-3.7633,-.1819,.106;-.1688,-.4751,-.3957;2.6128,-.3647,-.3742;.5813,-1.3507,-1.1815;.4877,.4564,.4006;1.9625,-1.2943,-1.1789;1.8772,.4993,.4151;4.8054,-1.2978,-.3409;-5.2026,1.7749,.3825;4.4907,-2.4569,.3588;6.0277,-1.174,-.9892;-6.6281,3.5949,.9477;5.4124,-3.4947,.3968;6.9417,-2.2153,-.9334;6.6381,-3.3827,-.2453;-5.7278,4.8054,1.0249;-2.0612,.1814,1.3714;-2.1941,1.3004,.0017;-4.0277,-.1447,-.9504;-3.8832,-1.2154,.4317;.0755,-2.0749,-1.8079;-.0547,1.156,1.0215;2.5212,-1.9734,-1.8103;2.3816,1.2258,1.0395;-4.8248,.4067,1.8341;3.5453,-2.5585,.8761;6.2612,-.2656,-1.5298;-7.4352,3.6785,1.6735;-7.0821,3.4989,-.0394;5.1664,-4.3969,.9415;7.8929,-2.1128,-1.439;7.3503,-4.1959,-.2082;-5.2737,4.9009,2.0114;-4.9361,4.7828,.2775;-6.3249,5.7007,.8482; 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 cpcm smd true smdsolvent "WATER" 282.1861999999998 AuxInfo=1/0/N:22,18,21,19,20,16,17,10,11,12,13,7,6,8,14,9,15,5,4,3,1,2/E:(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,19.1/rA:41nOOOO1NCCC3C3C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s5s6;s1;s2;s8;s8;s9s10;s9s11;s2;s3s4s5;s14;s14;s3;s16;s17;s19s20;s18;s6;s6;s7;s7;s10;s11;s12;s13;s5;s16;s17;s18;s18;s19;s20;s21;s22;s22;s22;/rC:-1.5142,-.6021,-.4727;3.9792,-.2074,-.389;-5.9545,2.3803,1.3062;-5.0346,2.1972,-.7487;-4.6809,.6333,.8623;-2.3239,.2571,.3104;-3.7633,-.1819,.106;-.1688,-.4751,-.3957;2.6128,-.3647,-.3742;.5813,-1.3507,-1.1815;.4877,.4564,.4006;1.9625,-1.2943,-1.1789;1.8772,.4993,.4151;4.8054,-1.2978,-.3409;-5.2026,1.7749,.3825;4.4907,-2.4569,.3588;6.0277,-1.174,-.9892;-6.6281,3.5949,.9477;5.4124,-3.4947,.3968;6.9417,-2.2153,-.9334;6.6381,-3.3827,-.2453;-5.7278,4.8054,1.0249;-2.0612,.1814,1.3714;-2.1941,1.3004,.0017;-4.0277,-.1447,-.9504;-3.8832,-1.2154,.4317;.0755,-2.0749,-1.8079;-.0547,1.156,1.0215;2.5212,-1.9734,-1.8103;2.3816,1.2258,1.0395;-4.8248,.4067,1.8341;3.5453,-2.5585,.8761;6.2612,-.2656,-1.5298;-7.4352,3.6785,1.6735;-7.0821,3.4989,-.0394;5.1664,-4.3969,.9415;7.8929,-2.1128,-1.439;7.3503,-4.1959,-.2082;-5.2737,4.9009,2.0114;-4.9361,4.7828,.2775;-6.3249,5.7007,.8482; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O N C H 1.5200 1.8900 1.8500 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 2473 GEPOL Volume 2032.4632 GEPOL Surface-area 1222.9951 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -1015.01986329 1613.38964361 -2628.40950690 -4585.02697147 1956.61746457 -0.03805565 -2025.63313751 1010.61327422 2.00436031 80.000114003471 80.000114003471 160.000228006943 -97.179791146364 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -524.5294 -524.4994 -524.2922 -522.7461 -393.1409 -283.8292 -281.5240 -281.4273 -281.3303 -280.9966 -280.9943 -280.5493 -279.8559 -279.8004 -279.7982 -279.7837 -279.7588 -279.7526 -279.7240 -279.6734 -279.5840 -279.1783 -33.6044 -32.7953 -32.4675 -30.9614 -28.6725 -26.8824 -26.4843 -24.6017 -24.0776 -23.7787 -23.6142 -23.5259 -22.6317 -21.3520 -20.3980 -20.0968 -19.7118 -19.5829 -18.8806 -18.7317 -17.9159 -17.8203 -17.5414 -16.5627 -16.3915 -16.2783 -16.0663 -15.8567 -15.7493 -15.1515 -14.9641 -14.8969 -14.7216 -14.5272 -14.3824 -14.2579 -14.0132 -13.8910 -13.6118 -13.5336 -13.2825 -13.1313 -12.8219 -12.6952 -12.5092 -12.3587 -12.1097 -11.8194 -11.7829 -11.5540 -11.1247 -10.9681 -10.6770 -9.7433 -9.6148 -9.4054 -8.9919 -8.0431 1.3520 1.7231 1.8457 2.3482 3.1982 3.6127 3.8408 4.0208 4.0254 4.1480 4.3982 4.5314 4.6129 4.7464 4.8086 5.0173 5.0806 5.2302 5.3951 5.5424 5.6084 5.7232 5.8814 5.9611 6.0672 6.1330 6.2004 6.2725 6.5162 6.5453 6.8112 6.8820 7.3749 7.4150 7.4990 7.6798 7.8140 7.8728 7.9277 8.0630 8.1082 8.1920 8.2864 8.4991 8.6308 8.7966 8.8845 8.8952 8.9815 9.0611 9.2223 9.2789 9.5058 9.6148 9.7508 9.8245 10.0941 10.1866 10.4709 10.5262 10.6167 10.7345 10.8342 11.0798 11.2310 11.3257 11.5034 11.6434 11.7782 11.8580 11.9620 12.0348 12.1486 12.2742 12.3635 12.6774 12.7727 12.8066 12.9923 13.1651 13.1843 13.2730 13.4373 13.5274 13.5512 13.6497 13.7510 13.8511 13.8801 14.0083 14.0419 14.0887 14.1271 14.2736 14.3547 14.4695 14.5936 14.6598 14.8947 15.0253 15.1051 15.1756 15.2499 15.4476 15.6261 15.6834 15.6870 15.9437 16.0054 16.0576 16.1880 16.3173 16.4146 16.4836 16.6370 17.0620 17.1308 17.3460 17.3698 17.4541 17.6988 17.7226 17.9250 18.2196 18.3671 18.6250 18.9442 19.2106 19.3150 19.4805 19.5418 19.6707 19.7835 19.9786 20.0924 20.1121 20.3830 20.4857 20.6642 20.7436 20.8412 21.0404 21.1910 21.2373 21.4191 21.6646 21.8469 21.8796 22.0912 22.4169 22.5246 22.5754 22.7762 23.0518 23.2177 23.3553 23.5084 23.5507 23.9431 23.9752 24.2886 24.4007 24.6124 24.7218 24.9303 25.0771 25.1532 25.2836 25.3935 25.6107 25.6961 25.9440 26.0448 26.1830 26.3372 26.6501 26.8850 26.9804 27.3295 27.3698 27.5180 27.5963 27.6454 27.8408 28.1516 28.2884 28.5646 28.7521 28.9127 28.9445 29.0977 29.4261 29.5793 29.6494 29.8830 29.9031 30.0424 30.2301 30.2911 30.3832 30.4190 30.8120 30.9150 31.2481 31.4808 31.5411 31.7530 31.9328 32.2281 32.2634 32.3695 32.4123 32.5743 32.8877 33.0300 33.1291 33.8141 33.8356 34.1210 34.1935 34.3982 34.5222 34.6793 34.8453 34.9407 35.0575 35.1598 35.2236 35.5092 35.5884 35.6613 35.8892 36.1920 36.3240 36.4141 36.5747 36.9212 37.2746 37.4261 37.4835 37.8101 37.8898 38.0402 38.0968 38.2478 38.5675 38.7617 38.8282 39.0817 39.4131 39.5493 39.6493 39.7506 39.8683 39.9707 40.0917 40.1418 40.2842 40.5985 40.6857 40.8686 41.0957 41.2490 41.4436 41.5576 41.7200 41.9546 42.0030 42.1111 42.2379 42.4781 42.5821 42.9229 42.9619 43.1095 43.2057 43.2977 43.5298 43.6304 43.8415 44.0459 44.1313 44.1962 44.2588 44.3627 44.5402 44.7319 44.9824 45.0342 45.2204 45.3682 45.5669 45.8185 45.9608 46.0917 46.2855 46.4898 46.6975 46.8057 47.1389 47.2430 47.3420 47.5199 47.6948 48.0475 48.0631 48.1996 48.6485 48.8417 49.1396 49.4390 49.7135 49.8727 50.0689 50.7307 50.7877 51.7104 51.8107 52.2227 52.4744 52.5379 52.7534 52.8857 53.2420 53.3312 53.6813 54.4659 54.6024 55.0040 55.0866 55.2735 55.3955 55.5380 55.7069 55.9267 56.2616 56.5369 56.6922 56.8628 57.1541 57.2193 57.3945 57.7217 58.0707 58.3222 58.6386 58.8409 59.1206 59.4025 59.4956 60.0828 60.1159 60.3118 60.6328 60.7919 60.9064 61.4822 61.9347 62.5343 63.0145 63.2997 63.5582 63.7308 63.9961 64.1958 64.6154 64.7693 64.8869 65.1222 65.4707 65.6511 65.9991 66.4503 66.5097 66.8485 67.0444 67.2258 67.5710 67.7692 67.8557 68.1082 68.5171 69.0664 69.3509 70.1821 70.3075 70.4887 71.2995 71.6531 71.9352 72.4188 72.5076 72.6525 72.7452 73.0678 73.3128 73.6902 73.8181 73.9960 74.1502 74.4306 74.6839 74.8047 75.0723 75.4388 75.5220 76.1832 76.2679 76.2794 76.5728 76.9170 77.2213 77.3259 77.4653 77.5869 77.7177 77.9750 78.0761 78.2500 78.4295 78.5088 78.7127 78.8760 79.1080 79.1838 79.2807 79.5018 79.6103 79.9605 80.1298 80.2498 80.2789 80.5010 80.6179 80.7104 81.0718 81.0907 81.2521 81.4726 81.6397 81.8239 81.9895 82.1949 82.4141 82.4757 82.7926 82.8558 83.1157 83.2565 83.3273 83.4264 83.5904 83.9245 84.0239 84.3912 84.4972 84.9173 84.9802 85.1268 85.3012 85.3190 85.3986 85.5797 85.6650 85.7850 85.9280 86.0314 86.0837 86.3984 86.5627 86.6905 86.7871 87.0023 87.0461 87.2129 87.4785 87.7075 87.7826 87.9199 88.1941 88.2466 88.3999 88.4331 88.5764 88.7156 88.7426 88.8474 89.0570 89.1132 89.2956 89.3515 89.4097 89.6409 89.7640 89.7901 90.0237 90.2783 90.3535 90.4970 90.8266 91.0941 91.1803 91.4416 91.6269 91.6723 91.9402 92.2194 92.3430 92.4950 92.6304 92.7792 92.9201 93.0627 93.1390 93.2097 93.4770 93.5809 93.7086 93.7443 93.9900 94.2184 94.3091 94.3662 94.6235 94.8064 95.0714 95.1526 95.3991 95.7596 95.8743 96.0516 96.1890 96.2803 96.6534 96.7243 96.9024 97.0938 97.3326 97.4296 97.6107 97.6892 97.8001 98.0034 98.1311 98.4683 98.6059 98.6568 98.9291 99.1019 99.2293 99.3423 99.5476 99.8631 99.8902 100.1935 100.5141 100.7352 100.9063 101.2646 101.4806 101.6560 101.8650 102.2997 102.5570 102.5934 102.7447 102.9564 102.9947 103.2881 103.5247 103.9197 104.1675 104.3848 104.7661 104.9455 105.2119 105.3919 105.4984 105.5362 105.6171 105.7150 106.0307 106.0775 106.1566 106.3056 106.3698 106.6162 106.7541 106.8478 106.9003 107.1532 107.2037 107.3217 107.4259 107.6933 107.7660 107.9429 108.2266 108.4243 108.5990 108.7753 108.9315 109.0324 109.3479 109.4817 109.7278 109.9275 110.0215 110.5319 110.6334 110.8506 111.1121 111.1958 111.3926 111.7496 112.0209 112.2345 112.6066 112.6593 112.7508 113.0598 113.1980 113.5988 113.7743 113.8532 114.0547 114.1528 114.2719 114.5103 114.6386 114.9095 115.1030 115.3413 115.6004 115.8155 115.9324 116.2777 116.3969 116.7985 116.8258 117.0503 117.3393 117.6436 117.7195 117.9398 118.0076 118.0603 118.2679 118.5558 118.7137 118.7975 118.8648 119.0718 119.2325 119.2813 119.6100 119.6739 119.7374 120.1197 120.2242 120.4381 120.4793 120.8609 121.0272 121.1443 121.3100 121.6580 121.6767 121.9202 122.3244 122.4771 122.8663 123.0605 123.4403 123.8916 124.7946 125.0910 125.5020 125.8362 126.2107 126.3926 126.4496 126.6821 127.1223 127.3391 127.8099 127.9970 128.2855 128.5092 128.7831 128.9507 129.1330 129.2718 129.6071 129.7109 129.9128 130.2415 130.3263 130.4526 130.8933 130.9817 131.2842 131.4189 131.7456 131.9373 132.2201 132.5465 132.7722 132.8417 132.9630 133.2248 133.4207 134.0362 134.2761 134.3864 134.8180 135.2996 135.4457 135.5049 135.9666 136.2887 136.7915 137.0546 137.2447 137.6729 137.8023 138.2489 138.3831 138.4819 138.5415 139.0719 139.3343 139.3890 139.5820 140.2227 140.8222 141.2142 141.4469 142.0998 142.8226 143.0010 143.7907 143.8866 143.9810 144.3252 144.3518 144.4485 145.4807 145.7728 146.2832 146.9784 147.2326 147.4715 147.6316 147.7869 147.8639 148.0081 148.2013 148.3233 148.4768 148.5341 148.6574 149.0712 149.2076 149.6146 149.8105 150.1935 150.2612 150.4038 150.5940 151.0090 151.3850 152.0507 152.3434 152.8258 152.8834 153.1906 153.5383 153.7537 154.1849 154.7177 154.9317 155.1547 155.2866 155.5109 156.0388 156.4481 156.6412 156.7937 157.0738 157.2189 157.4754 157.5891 158.2463 158.4288 158.5687 159.9202 160.0702 161.3913 162.3017 163.4595 163.7865 164.0905 164.2805 166.8413 167.6493 167.9699 168.4697 168.8294 169.6397 169.9141 171.4550 172.7880 172.8620 174.4356 175.2334 175.7989 176.9547 177.9656 178.4642 178.5793 180.7874 181.1022 181.2712 183.0129 185.6672 185.7851 186.1956 186.6338 187.8645 188.9571 189.2153 190.3469 192.5433 192.9179 192.9883 193.8416 195.5150 195.6251 198.9943 201.7217 203.4460 205.7948 206.6286 206.8106 207.8738 617.8326 619.6993 630.7431 631.3908 632.8658 634.1571 634.7146 635.1508 636.6967 637.2274 637.3098 639.3234 642.0961 645.8924 646.6329 656.0761 657.8775 901.7545 1197.1024 1208.0431 1213.1314 1215.4133 -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 O O O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.340365 -0.345703 -0.338280 -0.571128 -0.243710 0.035641 -0.026884 0.301408 0.259764 -0.243776 -0.171588 -0.165315 -0.284298 0.301799 0.539450 -0.201368 -0.261315 0.045239 -0.152241 -0.122205 -0.197692 -0.252034 0.099051 0.104563 0.092621 0.107864 0.143564 0.143701 0.158628 0.148745 0.182124 0.157612 0.147507 0.107116 0.089077 0.162893 0.160836 0.161201 0.086985 0.084955 0.095556 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 O O O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 8.3404 8.3457 8.3383 8.5711 7.2437 5.9644 6.0269 5.6986 5.7402 6.2438 6.1716 6.1653 6.2843 5.6982 5.4606 6.2014 6.2613 5.9548 6.1522 6.1222 6.1977 6.2520 0.9009 0.8954 0.9074 0.8921 0.8564 0.8563 0.8414 0.8513 0.8179 0.8424 0.8525 0.8929 0.9109 0.8371 0.8392 0.8388 0.9130 0.9150 0.9044 8.0000 8.0000 8.0000 8.0000 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 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 -0.3404 -0.3457 -0.3383 -0.5711 -0.2437 0.0356 -0.0269 0.3014 0.2598 -0.2438 -0.1716 -0.1653 -0.2843 0.3018 0.5394 -0.2014 -0.2613 0.0452 -0.1522 -0.1222 -0.1977 -0.2520 0.0991 0.1046 0.0926 0.1079 0.1436 0.1437 0.1586 0.1487 0.1821 0.1576 0.1475 0.1071 0.0891 0.1629 0.1608 0.1612 0.0870 0.0850 0.0956 2.0593 2.0493 2.0696 1.9218 3.2002 3.7985 3.8689 3.7885 3.7013 4.0096 3.8342 3.9446 4.0671 3.6693 4.2797 3.8990 4.0005 3.8584 3.8940 3.8826 3.9013 3.9101 0.9924 0.9995 1.0234 1.0071 1.0100 1.0092 0.9937 1.0084 1.0127 0.9975 1.0085 0.9959 1.0108 0.9892 0.9881 0.9896 1.0045 1.0155 1.0077 2.0593 2.0493 2.0696 1.9218 3.2002 3.7985 3.8689 3.7885 3.7013 4.0096 3.8342 3.9446 4.0671 3.6693 4.2797 3.8990 4.0005 3.8584 3.8940 3.8826 3.9013 3.9101 0.9924 0.9995 1.0234 1.0071 1.0100 1.0092 0.9937 1.0084 1.0127 0.9975 1.0085 0.9959 1.0108 0.9892 0.9881 0.9896 1.0045 1.0155 1.0077 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.9034 1.0561 0.9015 0.9520 1.1724 0.8702 1.7621 0.8911 1.2877 0.9635 0.9379 0.9773 0.9734 1.0145 0.9873 1.3562 1.3341 1.3422 1.4338 1.4836 0.1008 0.9838 1.4122 0.9732 0.9712 0.9768 1.3426 1.3692 1.4171 0.9697 1.4412 0.9848 0.9603 0.9795 1.0015 1.4163 0.9753 1.3987 0.9788 0.9830 0.9860 0.9889 0.9841 0 5 0 7 1 8 1 13 2 14 2 17 3 14 4 6 4 14 4 30 5 6 5 22 5 23 6 24 6 25 7 9 7 10 8 11 8 12 9 11 9 12 9 26 10 12 10 27 11 28 12 29 13 15 13 16 15 18 15 31 16 19 16 32 17 21 17 33 17 34 18 20 18 35 19 20 19 36 20 37 21 38 21 39 21 40 -0.015522152 -1015.035385440588 -12.34791 11.70192 -0.64599 7.37933 -7.86018 -0.48085 4.48707 -2.64981 1.83726 2.00600 5.09885