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:3.4471,.8007,-1.0554;-4.702,-1.3626,.4036;-.4593,-2.1996,-1.3795;-.1466,2.0006,2.0036;-1.0389,-.4205,.911;1.171,1.6399,2.0447;-.6695,1.9207,.6506;.5712,1.6299,-.1978;-1.6844,.794,.611;1.603,1.4146,.863;-1.336,3.2392,.3133;2.9654,1.0194,.5907;4.009,.7715,1.4555;-1.8992,-1.5383,.9241;-2.547,-1.7923,-.4125;5.1892,.4081,.7534;3.9474,.8633,2.9442;5.0346,.3836,-.5991;-3.9129,-1.6862,-.6306;-1.787,-2.1027,-1.5332;-4.5078,-1.8951,-1.8601;-2.3222,-2.3141,-2.7866;-3.6976,-2.2101,-2.9389;.8422,2.4761,-.835;.453,.7604,-.8476;-2.1342,.7754,-.3897;-2.4932,.9951,1.3272;-1.725,3.2139,-.7046;-2.168,3.4511,.9859;-.6217,4.0602,.3771;-2.6644,-1.4271,1.6979;-1.2844,-2.3932,1.2087;6.121,.1725,1.2488;3.1557,.2378,3.3567;4.8918,.546,3.3832;3.7504,1.883,3.2778;5.7742,.1401,-1.3466;-5.5802,-1.8066,-1.969;-1.6803,-2.5558,-3.6228;-4.1414,-2.3751,-3.9108; 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 2093.3128527617 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 1.053e-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 0.213 sec Total time needed 0.597 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:3.4471,.8007,-1.0554;-4.702,-1.3626,.4036;-.4593,-2.1996,-1.3795;-.1466,2.0006,2.0036;-1.0389,-.4205,.911;1.171,1.6399,2.0447;-.6695,1.9207,.6506;.5712,1.6299,-.1978;-1.6844,.794,.611;1.603,1.4146,.863;-1.336,3.2392,.3133;2.9654,1.0194,.5907;4.009,.7715,1.4555;-1.8992,-1.5383,.9241;-2.547,-1.7923,-.4125;5.1892,.4081,.7534;3.9474,.8633,2.9442;5.0346,.3836,-.5991;-3.9129,-1.6862,-.6306;-1.787,-2.1027,-1.5332;-4.5078,-1.8951,-1.8601;-2.3222,-2.3141,-2.7866;-3.6976,-2.2101,-2.9389;.8422,2.4761,-.835;.453,.7604,-.8476;-2.1342,.7754,-.3897;-2.4932,.9951,1.3272;-1.725,3.2139,-.7046;-2.168,3.4511,.9859;-.6217,4.0602,.3771;-2.6644,-1.4271,1.6979;-1.2844,-2.3932,1.2087;6.121,.1725,1.2488;3.1557,.2378,3.3567;4.8918,.546,3.3832;3.7504,1.883,3.2778;5.7742,.1401,-1.3466;-5.5802,-1.8066,-1.969;-1.6803,-2.5558,-3.6228;-4.1414,-2.3751,-3.9108; 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:3.4471,.8007,-1.0554;-4.702,-1.3626,.4036;-.4593,-2.1996,-1.3795;-.1466,2.0006,2.0036;-1.0389,-.4205,.911;1.171,1.6399,2.0447;-.6695,1.9207,.6506;.5712,1.6299,-.1978;-1.6844,.794,.611;1.603,1.4146,.863;-1.336,3.2392,.3133;2.9654,1.0194,.5907;4.009,.7715,1.4555;-1.8992,-1.5383,.9241;-2.547,-1.7923,-.4125;5.1892,.4081,.7534;3.9474,.8633,2.9442;5.0346,.3836,-.5991;-3.9129,-1.6862,-.6306;-1.787,-2.1027,-1.5332;-4.5078,-1.8951,-1.8601;-2.3222,-2.3141,-2.7866;-3.6976,-2.2101,-2.9389;.8422,2.4761,-.835;.453,.7604,-.8476;-2.1342,.7754,-.3897;-2.4932,.9951,1.3272;-1.725,3.2139,-.7046;-2.168,3.4511,.9859;-.6217,4.0602,.3771;-2.6644,-1.4271,1.6979;-1.2844,-2.3932,1.2087;6.121,.1725,1.2488;3.1557,.2378,3.3567;4.8918,.546,3.3832;3.7504,1.883,3.2778;5.7742,.1401,-1.3466;-5.5802,-1.8066,-1.969;-1.6803,-2.5558,-3.6228;-4.1414,-2.3751,-3.9108; 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 2314 GEPOL Volume 2283.0854 GEPOL Surface-area 1276.7932 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1461.18581530 2093.31285276 -3554.49866806 -6165.43780068 2610.93913262 -0.03350387 -2917.33853963 1456.15272433 2.00345643 87.999955122237 87.999955122237 175.999910244474 -118.607141474739 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 -2421.2801 -674.9976 -674.9974 -524.5015 -523.7443 -393.7853 -282.3245 -282.3024 -281.4556 -281.1579 -281.0607 -280.8036 -280.6389 -280.4396 -280.2596 -280.1740 -280.1356 -279.8975 -279.8824 -279.8794 -279.7105 -279.3279 -279.2753 -219.7881 -164.0877 -163.9726 -163.9368 -36.9150 -36.8979 -33.4935 -31.7825 -27.7587 -27.1653 -26.7342 -25.5688 -24.5590 -24.1344 -23.7946 -23.1565 -22.6633 -22.3086 -21.4880 -21.0613 -20.2728 -19.8917 -19.6233 -19.0642 -18.3223 -18.1731 -17.5915 -17.0189 -16.6948 -16.5723 -16.3347 -16.2261 -16.1414 -15.8156 -15.7722 -15.6902 -15.3439 -14.9837 -14.9190 -14.4666 -14.2892 -14.1454 -13.9329 -13.7926 -13.4935 -13.4061 -13.0700 -13.0419 -12.9784 -12.9046 -12.7570 -12.7049 -12.4919 -12.3851 -12.3075 -11.9659 -11.8047 -11.5153 -10.6430 -10.0396 -9.9936 -9.4705 -9.2443 -9.1852 -8.1281 0.6305 1.3506 1.8272 2.7592 2.7892 3.1394 3.6739 3.8057 3.9710 4.2290 4.2588 4.4336 4.5261 4.6592 4.8165 5.0080 5.1372 5.2412 5.4128 5.5673 5.5907 5.7761 5.8152 5.9044 5.9689 6.0713 6.1254 6.2512 6.3923 6.4704 6.5641 6.7361 6.9613 7.2011 7.2998 7.4526 7.5127 7.5979 7.7004 7.8137 8.0621 8.1831 8.4219 8.4851 8.5108 8.8105 8.8956 8.9529 9.0315 9.1883 9.2462 9.3960 9.4249 9.6841 9.7993 10.1204 10.1632 10.3528 10.5297 10.6497 10.8843 10.9368 11.1017 11.1331 11.2916 11.3732 11.4143 11.4547 11.6595 11.7918 11.8002 11.9903 12.0172 12.2016 12.2903 12.3214 12.5235 12.6416 12.8294 12.9088 13.0155 13.1172 13.1793 13.2997 13.4579 13.5966 13.7554 13.8040 13.8181 14.0059 14.1351 14.1781 14.2744 14.3850 14.4419 14.6423 14.6692 14.7917 14.8889 14.9817 15.0566 15.2497 15.3276 15.4222 15.4961 15.5176 15.6981 15.7959 16.0088 16.1004 16.2171 16.2458 16.4213 16.5042 16.6944 16.7860 16.9619 17.2078 17.3046 17.4941 17.6254 17.7606 17.7902 17.9656 18.2018 18.3354 18.6606 18.7776 19.0464 19.2309 19.6234 19.7631 19.7766 20.1092 20.2164 20.3996 20.4839 20.5746 20.7054 20.9561 20.9741 21.2323 21.2760 21.4509 21.5277 21.7748 21.8680 22.0611 22.4345 22.7070 22.8874 22.9460 23.1393 23.2557 23.4965 23.8785 24.1839 24.3125 24.5342 24.7612 24.8168 24.9206 25.1364 25.2442 25.4017 25.4501 25.6358 25.6670 25.8327 25.9920 26.1964 26.3416 26.6674 26.6885 26.8355 26.9314 27.2311 27.2739 27.4962 27.5696 27.6778 28.0627 28.0945 28.3323 28.4703 28.6880 28.6946 28.8650 29.0100 29.1623 29.2362 29.3869 29.6777 29.7795 29.9794 30.0261 30.2931 30.5523 30.6287 30.6912 30.8224 31.0741 31.1822 31.4326 31.6009 31.6613 31.7376 31.8550 32.1048 32.1762 32.3549 32.5935 32.8197 33.0506 33.1367 33.2786 33.4049 33.7387 33.8100 34.0247 34.2282 34.3433 34.3703 34.6094 34.8378 35.0196 35.0361 35.1085 35.5732 35.6947 35.8252 35.9641 36.0840 36.3528 36.4715 36.6229 36.7821 36.9490 37.1496 37.3111 37.4945 37.5915 37.9084 38.0462 38.1300 38.2531 38.3952 38.5480 38.6794 38.9221 39.0656 39.1865 39.5063 39.7733 39.9759 40.0948 40.3015 40.3785 40.5992 40.7549 40.8590 41.0528 41.1959 41.3268 41.5938 41.7186 41.8065 42.0825 42.1916 42.3348 42.4926 42.6325 42.7739 42.9287 42.9991 43.1225 43.4261 43.4978 43.7231 43.8655 43.9716 44.1630 44.2308 44.3922 44.6041 44.8111 44.8740 45.0557 45.1445 45.2923 45.5790 45.8497 46.0399 46.1568 46.3838 46.5058 46.6277 46.7840 47.0246 47.0972 47.1736 47.3879 47.6078 47.6992 47.9429 48.0830 48.3532 48.5837 48.7217 49.1276 49.4077 49.6089 49.9604 50.2332 50.6125 51.0943 51.2227 51.2831 51.4003 51.8963 51.9286 52.1188 52.2795 52.2983 52.5780 53.0142 53.1207 53.2999 53.8479 53.9414 54.6044 54.8605 55.0358 55.4355 55.5231 55.7186 56.0768 56.2540 56.6968 56.7342 57.1775 57.2892 57.5702 57.6593 57.8205 58.0797 58.5919 58.7331 58.9070 59.0094 59.5554 59.9333 59.9869 60.1721 60.2949 60.5077 61.0620 61.2144 61.4692 61.7539 62.1132 62.3353 62.7705 62.7931 63.0558 63.2742 63.5337 63.7988 64.1789 64.3599 64.4577 64.8614 65.0654 65.3122 65.4798 65.8708 66.1230 66.4889 66.7797 67.0250 67.2054 67.6153 68.1810 68.4544 68.7153 68.7768 69.3564 69.5497 70.0105 70.3223 70.4680 70.7492 70.9052 71.0531 71.2489 71.6707 72.2184 72.7001 72.7837 72.8633 73.0142 73.2026 73.5951 73.7874 73.8529 74.2032 74.2934 74.5059 74.7616 75.2794 75.4182 75.9734 76.1518 76.3478 76.4542 76.5426 76.8588 76.9951 77.1048 77.4060 77.5467 77.8070 78.0287 78.1991 78.2398 78.6115 78.7369 78.9337 79.1160 79.1371 79.2681 79.5238 79.7043 79.8262 79.8727 79.9813 80.3046 80.5285 80.6538 80.7227 80.8409 81.1307 81.2032 81.3944 81.7667 81.7853 82.1060 82.3457 82.4188 82.5867 82.7602 82.8616 83.1141 83.3049 83.4596 83.6365 83.7474 83.9390 84.0920 84.1789 84.2768 84.3092 84.5599 84.7203 84.9454 85.0675 85.3708 85.4191 85.6126 85.7364 85.7594 85.8892 86.0660 86.1457 86.2344 86.4895 86.6601 86.9062 86.9942 87.3112 87.5256 87.6417 87.6816 87.8212 88.1722 88.3516 88.4550 88.6768 88.8047 88.8479 88.9245 89.1685 89.2107 89.4123 89.5730 89.7631 89.8401 90.0160 90.1606 90.2536 90.6468 90.7068 90.7964 90.9530 91.0296 91.1908 91.6028 91.6775 91.8424 92.1502 92.2411 92.4116 92.6372 92.9339 92.9644 93.2672 93.3073 93.6771 93.8523 93.9233 94.1004 94.1478 94.5396 94.6958 94.8364 95.0209 95.0805 95.2739 95.4244 95.6561 95.9618 96.0901 96.2361 96.3877 96.4792 96.6374 96.6627 96.8020 96.9782 97.0931 97.2950 97.4428 97.6119 97.7830 98.0492 98.1223 98.3434 98.6990 98.8900 98.9549 99.0747 99.1403 99.4185 99.5846 99.7520 99.8872 100.1480 100.4821 100.7359 100.8274 100.9783 101.0341 101.1416 101.3322 101.6188 101.7110 102.1598 102.2564 102.2630 102.8384 102.9817 103.0139 103.2668 103.4729 103.5657 103.6438 104.1081 104.2192 104.4344 104.4662 104.7895 104.8736 105.1411 105.2567 105.5621 105.7621 105.8930 105.9471 106.0648 106.3660 106.7368 106.7854 106.9482 107.0673 107.2838 107.6021 107.7095 107.9607 108.2271 108.8263 108.9154 109.1646 109.5080 109.5455 109.5951 109.6658 109.9009 110.0345 110.2822 110.6213 110.8756 110.9558 111.3554 111.4762 111.6094 111.7254 111.7917 112.1833 112.3762 112.5160 112.7080 112.8569 113.0146 113.2782 113.4907 113.6069 113.8394 113.9089 114.4134 114.5782 114.7028 114.8624 115.1101 115.1847 115.4413 115.5777 115.7981 115.9979 116.1016 116.2392 116.5680 116.6145 116.9858 117.0607 117.1237 117.4117 117.4783 117.6688 117.8283 117.9368 118.0567 118.1660 118.2181 118.3766 118.5284 118.7770 118.9711 119.4362 119.5421 119.9276 119.9780 120.4363 120.8171 120.9965 121.3098 121.4751 121.5371 121.9985 122.2269 122.3008 122.4888 122.8370 123.0310 123.1212 123.9362 124.0593 124.2007 124.3822 124.8000 125.0214 125.3919 125.5535 125.8864 126.2368 126.6546 127.0099 127.3432 127.5673 127.9670 128.6824 129.0176 129.4041 129.5655 129.6802 130.0060 130.0918 130.2437 130.5775 130.6776 130.7784 131.0204 131.8033 131.8532 132.1196 132.4185 132.8691 133.1489 133.1672 133.3178 133.6886 134.0381 134.5169 134.5612 134.7351 134.7509 135.0176 135.3442 135.4305 135.9069 136.2220 136.3713 136.5524 136.8109 136.8839 137.3837 137.7111 138.4143 138.7732 139.0235 140.2522 140.7228 140.9875 141.2312 141.2653 141.6954 142.0123 142.1189 142.8437 143.0113 143.1549 143.9252 144.2144 144.3934 144.9100 145.0567 145.4228 145.5548 145.7505 146.1736 146.3659 146.5068 146.5712 146.8855 147.0660 147.8733 148.2320 148.5569 148.9411 149.1712 149.4085 149.7062 149.8750 150.0363 150.1343 150.4566 150.8449 151.1119 151.3255 151.4655 151.6334 151.9649 152.2627 152.7226 152.9635 153.2265 153.9075 154.3399 154.7561 154.9200 155.6105 155.9426 156.0957 156.6790 156.8034 156.9805 157.7975 158.3311 158.6133 159.0434 159.1318 159.5197 159.9810 160.1232 160.7787 162.7050 162.7995 163.0379 165.2617 166.4124 167.4441 168.1111 168.8315 168.9758 171.1979 175.3411 176.8731 177.5047 178.6949 185.6404 186.7505 187.0982 188.5762 189.0497 189.3625 189.5074 189.7387 190.1574 190.5416 190.9116 192.5208 192.7790 193.2723 194.1675 194.6066 195.3011 195.8466 195.9826 199.2693 200.3135 202.4213 204.4003 204.5289 205.6832 206.2070 206.7872 209.9715 212.1472 214.5159 229.7322 230.1953 235.6834 235.9058 240.9331 241.4046 244.7685 247.6770 247.8195 248.3852 248.6794 261.5924 262.5308 563.3968 614.8183 615.4882 623.6142 629.2829 630.1117 631.2781 634.2167 634.6145 635.1216 636.7163 639.5477 641.6349 642.1244 645.4895 648.6482 649.1962 654.6960 881.4128 1210.4221 1215.0412 1563.7138 1564.7532 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 0.035085 -0.221079 -0.218401 -0.288189 -0.355941 -0.149187 0.325292 -0.125636 -0.091299 0.267726 -0.314403 -0.109648 -0.179826 0.038887 -0.205887 -0.147264 -0.220664 -0.187483 0.355434 0.282456 -0.228024 -0.230533 -0.105291 0.123906 0.114954 0.098793 0.107856 0.103668 0.105750 0.105800 0.103449 0.117336 0.155447 0.097983 0.099321 0.100110 0.166646 0.152010 0.153319 0.167526 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 15.9649 9.2211 9.2184 8.2882 8.3559 7.1492 5.6747 6.1256 6.0913 5.7323 6.3144 6.1096 6.1798 5.9611 6.2059 6.1473 6.2207 6.1875 5.6446 5.7175 6.2280 6.2305 6.1053 0.8761 0.8850 0.9012 0.8921 0.8963 0.8943 0.8942 0.8966 0.8827 0.8446 0.9020 0.9007 0.8999 0.8334 0.8480 0.8467 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 0.0351 -0.2211 -0.2184 -0.2882 -0.3559 -0.1492 0.3253 -0.1256 -0.0913 0.2677 -0.3144 -0.1096 -0.1798 0.0389 -0.2059 -0.1473 -0.2207 -0.1875 0.3554 0.2825 -0.2280 -0.2305 -0.1053 0.1239 0.1150 0.0988 0.1079 0.1037 0.1057 0.1058 0.1034 0.1173 0.1554 0.0980 0.0993 0.1001 0.1666 0.1520 0.1533 0.1675 2.7792 1.0645 1.0707 1.9434 1.9465 2.9467 3.7899 3.9129 4.0381 3.5752 3.9781 3.6469 3.7784 3.9024 3.5483 3.9315 3.9290 4.0312 3.7746 3.8754 3.9383 3.9387 3.8288 1.0116 1.0178 0.9897 1.0042 1.0018 1.0061 1.0038 1.0115 0.9891 1.0002 1.0039 1.0023 1.0017 0.9968 0.9999 0.9993 0.9846 2.7792 1.0645 1.0707 1.9434 1.9465 2.9467 3.7899 3.9129 4.0381 3.5752 3.9781 3.6469 3.7784 3.9024 3.5483 3.9315 3.9290 4.0312 3.7746 3.8754 3.9383 3.9387 3.8288 1.0116 1.0178 0.9897 1.0042 1.0018 1.0061 1.0038 1.0115 0.9891 1.0002 1.0039 1.0023 1.0017 0.9968 0.9999 0.9993 0.9846 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.1269 1.2989 0.1062 1.3332 1.0044 1.0257 0.9076 0.8717 0.9708 0.9947 1.8632 0.9319 0.9878 0.9417 0.9509 0.9879 1.0121 0.9772 0.9699 0.8937 -0.1150 0.9840 0.9915 0.9894 1.4909 -0.1043 1.2827 0.9329 0.9158 1.0213 0.9715 1.2976 1.2979 1.6562 0.9747 0.9885 0.9939 0.9868 0.9496 1.4304 1.4669 1.3897 0.9860 1.3798 0.9844 0.9699 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 -0.019325443 -1461.205140741936 5.22594 -5.92586 -0.69992 10.90418 -11.22722 -0.32303 3.86301 -6.23906 -2.37604 2.49796 6.34932