Orca 5.0.2 RELEASE 1 2 3 4 5 6 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s3p2d1f 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 S F F 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 1 2 2 3 3 4 5 5 5 5 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 6 320.24920639999976 AuxInfo=1/0/N:17,11,23,21,22,16,18,8,14,9,13,15,19,20,10,12,7,2,3,6,5,4,1/E:(4,5)(13,14)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.3,15.3,16.3,20.2/rA:40nSFFOON2CCCC3CC3C3CC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s7;s5s7;s6s8;s7;s1s10;s12;s5;s14;s13;s13;s1s16;s2s15;s3s15;s19;s20;s21s22;s8;s8;s9;s9;s11;s11;s11;s14;s14;s16;s17;s17;s17;s18;s21;s22;s23;/rC:3.6768,2.4961,-.8051;-4.7096,.1384,-1.2722;-1.4783,-3.241,-1.1039;.4963,.2644,2.1348;-1.5869,.396,-.8121;1.8505,.3629,1.9548;-.2181,.9327,1.063;.8807,1.6766,.3026;-.8387,-.1858,.2308;2.1067,1.1186,.9563;-1.2571,1.849,1.6768;3.4526,1.4173,.5284;4.6602,.9718,1.0207;-2.0334,-.5298,-1.7804;-3.0466,-1.5044,-1.2378;5.7504,1.5211,.2954;4.8431,.0338,2.167;5.372,2.3557,-.7114;-4.3591,-1.1232,-.9892;-2.7363,-2.8174,-.9124;-5.3188,-1.9723,-.4789;-3.6531,-3.7127,-.3966;-4.9512,-3.2769,-.1837;.8279,2.7602,.4405;.858,1.4832,-.7714;-1.4724,-.8054,.8784;-.0423,-.8263,-.1728;-.7827,2.5811,2.3306;-1.7912,2.3975,.9019;-1.9902,1.2884,2.2591;-1.1869,-1.0714,-2.2126;-2.4763,.0574,-2.5846;6.7828,1.2941,.5231;4.4533,.4503,3.0962;4.3282,-.9128,2.0027;5.8999,-.1801,2.3146;6.0052,2.8925,-1.4013;-6.3289,-1.6212,-.3159;-3.3553,-4.7263,-.1645;-5.6856,-3.9606,.2188; 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 1316 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 176 Dim 962 ENuc 2034.0857034253 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 1.080e-05 Time for diagonalization 0.380 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 0.596 sec 16 9 9 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 1 320.24920639999976 AuxInfo=1/0/N:17,11,23,21,22,16,18,8,14,9,13,15,19,20,10,12,7,2,3,6,5,4,1/E:(4,5)(13,14)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.3,15.3,16.3,20.2/rA:40nSFFOON2CCCC3CC3C3CC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s7;s5s7;s6s8;s7;s1s10;s12;s5;s14;s13;s13;s1s16;s2s15;s3s15;s19;s20;s21s22;s8;s8;s9;s9;s11;s11;s11;s14;s14;s16;s17;s17;s17;s18;s21;s22;s23;/rC:3.6768,2.4961,-.8051;-4.7096,.1384,-1.2722;-1.4783,-3.241,-1.1039;.4963,.2644,2.1348;-1.5869,.396,-.8121;1.8505,.3629,1.9548;-.2181,.9327,1.063;.8807,1.6766,.3026;-.8387,-.1858,.2308;2.1067,1.1186,.9563;-1.2571,1.849,1.6768;3.4526,1.4173,.5284;4.6602,.9718,1.0207;-2.0334,-.5298,-1.7804;-3.0466,-1.5044,-1.2378;5.7504,1.5211,.2954;4.8431,.0338,2.167;5.372,2.3557,-.7114;-4.3591,-1.1232,-.9892;-2.7363,-2.8174,-.9124;-5.3188,-1.9723,-.4789;-3.6531,-3.7127,-.3966;-4.9512,-3.2769,-.1837;.8279,2.7602,.4405;.858,1.4832,-.7714;-1.4724,-.8054,.8784;-.0423,-.8263,-.1728;-.7827,2.5811,2.3306;-1.7912,2.3975,.9019;-1.9902,1.2884,2.2591;-1.1869,-1.0714,-2.2126;-2.4763,.0574,-2.5846;6.7828,1.2941,.5231;4.4533,.4503,3.0962;4.3282,-.9128,2.0027;5.8999,-.1801,2.3146;6.0052,2.8925,-1.4013;-6.3289,-1.6212,-.3159;-3.3553,-4.7263,-.1645;-5.6856,-3.9606,.2188; 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" 320.24920639999976 AuxInfo=1/0/N:17,11,23,21,22,16,18,8,14,9,13,15,19,20,10,12,7,2,3,6,5,4,1/E:(4,5)(13,14)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.3,15.3,16.3,20.2/rA:40nSFFOON2CCCC3CC3C3CC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s7;s5s7;s6s8;s7;s1s10;s12;s5;s14;s13;s13;s1s16;s2s15;s3s15;s19;s20;s21s22;s8;s8;s9;s9;s11;s11;s11;s14;s14;s16;s17;s17;s17;s18;s21;s22;s23;/rC:3.6768,2.4961,-.8051;-4.7096,.1384,-1.2722;-1.4783,-3.241,-1.1039;.4963,.2644,2.1348;-1.5869,.396,-.8121;1.8505,.3629,1.9548;-.2181,.9327,1.063;.8807,1.6766,.3026;-.8387,-.1858,.2308;2.1067,1.1186,.9563;-1.2571,1.849,1.6768;3.4526,1.4173,.5284;4.6602,.9718,1.0207;-2.0334,-.5298,-1.7804;-3.0466,-1.5044,-1.2378;5.7504,1.5211,.2954;4.8431,.0338,2.167;5.372,2.3557,-.7114;-4.3591,-1.1232,-.9892;-2.7363,-2.8174,-.9124;-5.3188,-1.9723,-.4789;-3.6531,-3.7127,-.3966;-4.9512,-3.2769,-.1837;.8279,2.7602,.4405;.858,1.4832,-.7714;-1.4724,-.8054,.8784;-.0423,-.8263,-.1728;-.7827,2.5811,2.3306;-1.7912,2.3975,.9019;-1.9902,1.2884,2.2591;-1.1869,-1.0714,-2.2126;-2.4763,.0574,-2.5846;6.7828,1.2941,.5231;4.4533,.4503,3.0962;4.3282,-.9128,2.0027;5.8999,-.1801,2.3146;6.0052,2.8925,-1.4013;-6.3289,-1.6212,-.3159;-3.3553,-4.7263,-.1645;-5.6856,-3.9606,.2188; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM S F O N C H 2.4900 1.7300 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 2310 GEPOL Volume 2287.2740 GEPOL Surface-area 1279.6697 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1461.18541833 2034.08570343 -3495.27112175 -6046.39788907 2551.12676732 -0.02831737 -2917.32450748 1456.13908916 2.00346555 88.000144355928 88.000144355928 176.000288711856 -118.602604610053 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -2421.2940 -675.0086 -675.0073 -524.5620 -523.7966 -393.8133 -282.3339 -282.3169 -281.4744 -281.1625 -281.1077 -280.8272 -280.6517 -280.4539 -280.2568 -280.1898 -280.1451 -279.9073 -279.8825 -279.8815 -279.7168 -279.3326 -279.2374 -219.8013 -164.1010 -163.9853 -163.9503 -36.9267 -36.9070 -33.5084 -31.8137 -27.7800 -27.1705 -26.7691 -25.5343 -24.5562 -24.1459 -23.8013 -23.1635 -22.6700 -22.2186 -21.5061 -21.1971 -20.2821 -19.9472 -19.5807 -18.9794 -18.3213 -18.1827 -17.5646 -17.1572 -16.6758 -16.4015 -16.3346 -16.2342 -16.0985 -15.9375 -15.8101 -15.6073 -15.5587 -15.0162 -14.9432 -14.4662 -14.3416 -14.1425 -13.8624 -13.8077 -13.4441 -13.4151 -13.1987 -13.0588 -12.9882 -12.8939 -12.7722 -12.7071 -12.5325 -12.3934 -12.1666 -11.8904 -11.8077 -11.5285 -10.6880 -10.0788 -10.0278 -9.5032 -9.2443 -9.1969 -8.1676 0.6002 1.3296 1.8296 2.7372 2.7830 3.1515 3.6349 3.9155 3.9660 4.2070 4.3214 4.4045 4.5272 4.6387 4.7693 4.9406 5.1107 5.1728 5.3519 5.5054 5.5299 5.6627 5.7813 5.8538 5.9828 6.0051 6.1492 6.2789 6.3827 6.4786 6.5971 6.7618 7.0333 7.1115 7.3495 7.5232 7.5670 7.6181 7.7189 7.7544 7.9874 8.0970 8.2844 8.4688 8.4987 8.8130 8.8608 8.9638 9.1751 9.2266 9.4260 9.4767 9.5592 9.6065 9.7073 9.9354 10.1484 10.2776 10.4701 10.6685 10.7714 10.9731 10.9914 11.1363 11.2555 11.3530 11.4450 11.4901 11.6704 11.7034 11.8358 11.9151 12.1075 12.1597 12.2838 12.3280 12.5200 12.6961 12.7792 12.8800 12.9812 13.1327 13.1967 13.2981 13.4069 13.4807 13.6188 13.6885 13.8913 14.0418 14.0747 14.1328 14.3291 14.3975 14.4957 14.5929 14.6855 14.7641 14.9255 14.9978 15.0226 15.1954 15.3058 15.3455 15.4704 15.5515 15.5819 15.6518 15.7861 15.9739 16.1648 16.2722 16.4589 16.5427 16.6205 16.7362 16.8502 17.1009 17.2534 17.3241 17.6004 17.7558 17.8356 17.9923 18.0734 18.1997 18.4024 18.5857 18.8924 19.1694 19.6556 19.7440 19.8700 20.1195 20.1887 20.3511 20.3744 20.5181 20.6047 20.7673 20.8824 21.0490 21.1987 21.3525 21.5631 21.7674 21.8159 21.9552 22.2791 22.3329 22.5097 22.6822 23.0488 23.3526 23.5003 23.8368 24.0022 24.1244 24.3519 24.5867 24.7183 24.8710 25.0254 25.1522 25.2080 25.3492 25.4256 25.6524 25.7675 26.0400 26.2483 26.3520 26.5001 26.7657 26.8656 26.9917 27.2136 27.2983 27.4005 27.6012 27.6309 27.8565 28.0724 28.3242 28.3646 28.7156 28.7696 28.8789 28.9959 29.0660 29.2353 29.3301 29.6242 29.8412 29.9863 30.0716 30.2059 30.2984 30.5146 30.6173 30.7759 30.9526 31.0887 31.2328 31.4332 31.5930 31.6788 31.7600 32.0401 32.1779 32.3519 32.4183 32.5632 32.9547 33.2802 33.3097 33.4547 33.5771 33.8211 33.8729 34.0649 34.2809 34.4599 34.5722 34.6680 34.7881 35.0542 35.1481 35.4395 35.6233 35.8443 35.9556 36.0697 36.2315 36.3955 36.5954 36.8080 36.9114 37.1539 37.2227 37.3417 37.6121 37.6306 37.8388 38.0756 38.2625 38.3687 38.5990 38.7179 38.9267 39.0049 39.1507 39.3558 39.6324 39.8646 40.0447 40.1940 40.4375 40.4853 40.8551 40.9379 41.0117 41.1755 41.2832 41.4889 41.6076 41.7992 41.8750 42.1115 42.2972 42.4280 42.5720 42.7420 42.9085 43.0140 43.1250 43.3756 43.5239 43.6559 43.7609 44.1378 44.2746 44.3714 44.5482 44.6594 44.8024 44.8625 45.0933 45.2304 45.3482 45.4679 45.6116 45.8926 46.0202 46.2319 46.3147 46.5292 46.7736 46.8458 46.9546 47.0925 47.2055 47.3694 47.5292 47.5996 47.8911 48.2272 48.3771 48.5401 49.1310 49.4010 49.5872 49.9395 50.3042 50.6183 50.7888 51.1190 51.2557 51.4241 51.6142 51.7840 52.1293 52.2363 52.3587 52.5667 52.7759 52.9994 53.2034 53.7016 54.2197 54.4772 54.6590 55.1474 55.3614 55.7094 55.8964 55.9813 56.1580 56.6731 56.9049 56.9961 57.2907 57.3234 57.6293 57.7043 57.9543 58.1590 58.4556 58.7234 59.0937 59.2705 59.6942 59.8485 59.9257 60.2094 60.4619 60.5906 60.8550 61.3773 61.6971 62.0771 62.2690 62.4119 62.5973 62.8543 63.0316 63.2953 63.6207 64.0506 64.4545 64.6986 64.8247 65.1236 65.2337 65.4054 65.5626 65.7866 66.0705 66.6692 66.9048 66.9807 67.2814 67.9553 68.1637 68.2167 68.9389 69.1017 69.4601 69.8735 70.2243 70.3416 70.7341 70.9403 71.2028 71.3008 71.6037 72.2022 72.2741 72.3270 72.3892 72.9561 73.0854 73.1670 73.6624 73.8471 74.0402 74.1574 74.5385 74.9905 75.2083 75.6343 76.1176 76.2189 76.2592 76.4584 76.5610 76.7257 76.8333 76.9877 77.0888 77.4115 77.5181 77.8500 78.0323 78.3170 78.3606 78.7441 78.9165 79.0634 79.1886 79.3307 79.5170 79.6107 79.7594 79.9217 80.0712 80.0963 80.3811 80.5261 80.6557 80.8654 81.0135 81.1220 81.2816 81.3954 81.6694 81.9153 82.2570 82.4191 82.5048 82.6727 82.8175 82.8916 82.9669 83.2216 83.4431 83.7942 83.8973 83.9683 84.1980 84.3170 84.5694 84.7472 84.8316 84.9733 85.2220 85.2873 85.5256 85.6464 85.7225 85.7666 85.8638 86.0371 86.2030 86.2298 86.4386 86.5746 86.7962 87.0473 87.0624 87.2577 87.5119 87.7741 88.0013 88.0985 88.1717 88.3492 88.4515 88.6831 88.8450 89.0161 89.1377 89.4091 89.4562 89.5705 89.5974 89.7077 89.9249 90.1047 90.3280 90.4871 90.4919 90.7456 90.8211 90.9262 91.2329 91.3309 91.4611 91.6151 91.9468 92.2716 92.4032 92.5480 92.8911 92.9569 93.3236 93.5294 93.6696 93.7854 93.8641 94.1125 94.3018 94.3745 94.5497 94.7400 94.9773 95.1856 95.3655 95.4886 95.6413 95.8680 96.1081 96.2568 96.2717 96.3274 96.5405 96.7398 96.8993 96.9694 97.1688 97.1912 97.3664 97.6456 97.7811 97.9649 98.0641 98.2381 98.4491 98.8399 98.9537 99.0741 99.3335 99.4411 99.5674 99.8513 100.1742 100.2763 100.4987 100.5641 100.7692 100.9566 101.0947 101.2901 101.4862 101.5607 101.7474 101.9176 102.1467 102.4937 102.6458 102.7901 103.0231 103.2306 103.5500 103.5970 103.8727 104.1391 104.2490 104.3348 104.5763 104.7040 104.9159 105.1527 105.4232 105.5039 105.6138 105.7656 105.8201 106.2021 106.2406 106.3912 106.8476 106.9509 107.0449 107.3307 107.6002 107.8454 107.9083 108.5447 108.7455 108.7976 108.8280 109.0796 109.2619 109.4304 109.6155 109.8257 109.9347 110.1349 110.5170 110.6080 110.9696 111.0766 111.4279 111.5030 111.6416 111.7896 112.0016 112.0691 112.3205 112.7870 113.0101 113.0859 113.2456 113.6109 113.8230 113.9212 114.0838 114.2770 114.5372 114.6021 114.7912 115.2744 115.4210 115.5225 115.6562 115.7875 116.2103 116.3131 116.4252 116.5259 116.6872 116.7355 117.0116 117.1670 117.4214 117.5442 117.6632 117.7431 117.8652 118.0190 118.0652 118.1671 118.2298 118.3945 118.7253 118.9539 119.1432 119.6937 119.7992 120.0132 120.5390 120.5971 120.8101 121.0084 121.2181 121.4094 121.7266 122.2635 122.3935 122.7596 122.9060 122.9284 123.1731 123.6335 123.9765 124.2374 124.4560 124.7967 125.4582 125.5109 125.8820 126.0491 126.6958 126.7572 126.8711 127.2753 127.5379 127.9288 128.1127 128.8776 129.2318 129.4133 129.4350 129.7958 130.0715 130.1498 130.4982 130.5701 130.9411 131.1470 131.1556 131.8035 132.2150 132.4466 132.5911 132.9981 133.2382 133.4727 133.6366 133.7511 133.9384 134.3888 134.7538 134.8575 135.0901 135.2739 135.3218 135.7861 136.0415 136.1990 136.6366 136.8891 137.2674 137.4350 137.6121 138.1387 138.5989 138.8794 140.1037 141.0316 141.1020 141.2125 141.2997 141.5619 142.0033 142.1315 142.6230 142.9389 142.9857 143.7488 144.0695 144.5373 145.0165 145.3161 145.4161 145.6203 146.0206 146.1997 146.3267 146.3961 146.5690 146.7766 147.0971 147.6799 148.1939 148.5323 149.1151 149.1777 149.3124 149.6044 149.7344 149.9497 150.3160 150.5236 150.7374 150.8594 151.1323 151.4617 151.5123 151.6236 152.0994 152.7500 152.9351 153.2922 153.7749 153.8231 154.7663 155.0181 155.5319 156.1873 156.4470 156.7293 157.1321 157.1747 157.4399 157.7999 158.0635 158.3968 159.1809 159.3713 159.7209 160.0493 160.9366 161.8072 162.7305 162.8588 164.8513 166.3495 167.1782 167.8040 168.5240 168.8988 170.5703 174.7742 176.5215 177.0211 178.4611 185.5561 186.7017 187.0635 187.9873 188.3760 189.3083 189.4281 189.7063 190.0910 190.5032 190.6995 192.5127 192.8441 193.5354 194.2368 194.6176 194.6875 195.7679 195.9054 199.2401 200.2701 202.3433 203.6447 204.5426 205.2986 205.7545 206.7564 209.9509 212.1446 214.3194 229.7467 230.4919 235.7806 235.9986 240.8630 241.2855 244.7414 247.6332 247.7727 248.3638 248.6532 261.5711 262.5032 563.3033 614.6084 615.1331 623.7650 629.3135 629.9369 631.2340 633.9771 634.5611 635.1181 636.6159 638.8496 641.3458 642.3446 645.1410 649.2584 649.2883 654.6962 881.0687 1210.4032 1214.8346 1563.1536 1564.3784 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 S F F 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 0.037137 -0.218247 -0.219170 -0.285143 -0.380307 -0.156257 0.296675 -0.120836 -0.064690 0.279915 -0.314818 -0.121547 -0.171656 0.051344 -0.207559 -0.146818 -0.219420 -0.186450 0.286621 0.349857 -0.236301 -0.220315 -0.104426 0.118957 0.112930 0.105832 0.114005 0.106515 0.096453 0.104172 0.108923 0.114363 0.154410 0.099114 0.098133 0.099139 0.166620 0.153114 0.152199 0.167534 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 S F F 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 15.9629 9.2182 9.2192 8.2851 8.3803 7.1563 5.7033 6.1208 6.0647 5.7201 6.3148 6.1215 6.1717 5.9487 6.2076 6.1468 6.2194 6.1864 5.7134 5.6501 6.2363 6.2203 6.1044 0.8810 0.8871 0.8942 0.8860 0.8935 0.9035 0.8958 0.8911 0.8856 0.8456 0.9009 0.9019 0.9009 0.8334 0.8469 0.8478 0.8325 16.0000 9.0000 9.0000 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 0.0371 -0.2182 -0.2192 -0.2851 -0.3803 -0.1563 0.2967 -0.1208 -0.0647 0.2799 -0.3148 -0.1215 -0.1717 0.0513 -0.2076 -0.1468 -0.2194 -0.1864 0.2866 0.3499 -0.2363 -0.2203 -0.1044 0.1190 0.1129 0.1058 0.1140 0.1065 0.0965 0.1042 0.1089 0.1144 0.1544 0.0991 0.0981 0.0991 0.1666 0.1531 0.1522 0.1675 2.7790 1.0730 1.0664 1.9479 1.9277 2.9350 3.8994 3.9107 4.0079 3.5717 3.9564 3.6672 3.7737 3.8986 3.5270 3.9320 3.9314 4.0302 3.8923 3.7738 3.9342 3.9428 3.8317 1.0095 1.0211 1.0017 0.9975 1.0051 1.0140 1.0060 1.0074 0.9938 1.0004 1.0020 1.0034 1.0024 0.9968 0.9992 0.9999 0.9845 2.7790 1.0730 1.0664 1.9479 1.9277 2.9350 3.8994 3.9107 4.0079 3.5717 3.9564 3.6672 3.7737 3.8986 3.5270 3.9320 3.9314 4.0302 3.8923 3.7738 3.9342 3.9428 3.8317 1.0095 1.0211 1.0017 0.9975 1.0051 1.0140 1.0060 1.0074 0.9938 1.0004 1.0020 1.0034 1.0024 0.9968 0.9992 0.9999 0.9845 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1228 1.2961 0.1051 1.3334 1.0352 1.0044 0.9030 0.8864 0.9387 0.9893 1.8546 0.9547 1.0265 0.9271 0.9464 0.9793 1.0087 0.9848 0.9468 0.9029 -0.1145 0.9875 0.9823 0.9930 1.4923 -0.1032 1.2823 0.9325 0.9221 1.0229 0.9740 1.3094 1.2904 1.6549 0.9752 0.9867 0.9886 0.9940 0.9499 1.4641 1.4359 1.3775 0.9853 1.3943 0.9854 0.9697 0 9 0 11 0 12 0 17 1 18 2 19 3 5 3 6 4 8 4 13 5 9 6 7 6 8 6 10 7 9 7 23 7 24 8 25 8 26 9 11 9 12 10 27 10 28 10 29 11 12 11 15 12 15 12 16 13 14 13 30 13 31 14 18 14 19 15 17 15 32 16 33 16 34 16 35 17 36 18 20 19 21 20 22 20 37 21 22 21 38 22 39 -0.018766242 -1461.204184569440 9.55272 -9.77181 -0.21909 3.89474 -4.12855 -0.23382 8.99254 -10.02020 -1.02766 1.07646 2.73614