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:3.1174,1.0583,-.7956;-3.3641,-1.4303,1.0891;-.5771,-.6249,-2.5845;-1.2226,1.0007,1.3997;-2.2905,1.3671,-1.4331;-.0234,.3494,1.4658;-1.1114,2.1956,.5829;.2332,2.0221,-.1225;-2.3103,2.2701,-.3538;.8037,.8713,.6433;-1.1206,3.3962,1.5144;2.1463,.3695,.4584;2.8234,-.6263,1.1274;-2.9337,.1236,-1.2595;-2.0212,-.9726,-.7763;4.1308,-.8078,.6013;2.2916,-1.4268,2.2695;4.4258,.0286,-.4318;-2.2721,-1.7202,.3641;-.8666,-1.3117,-1.4683;-1.4587,-2.7479,.7972;-.0079,-2.3196,-1.0788;-.32,-3.0425,.063;.8537,2.9168,-.0435;.1455,1.7793,-1.1843;-2.3186,3.2722,-.7903;-3.2333,2.1689,.2309;-.3034,3.3346,2.2342;-.9961,4.3194,.9483;-2.0592,3.4629,2.067;-3.3331,-.1571,-2.2371;-3.793,.2228,-.5923;4.826,-1.5394,.9896;1.9201,-.7905,3.0729;1.4617,-2.0647,1.9629;3.0708,-2.0679,2.6784;5.3438,.0882,-.9965;-1.7075,-3.301,1.6931;.8787,-2.5379,-1.659;.3319,-3.8433,.3841; 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 2256.4587690087 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 7.378e-06 Time for diagonalization 0.381 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.210 sec Total time needed 0.595 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:3.1174,1.0583,-.7956;-3.3641,-1.4303,1.0891;-.5771,-.6249,-2.5845;-1.2226,1.0007,1.3997;-2.2905,1.3671,-1.4331;-.0234,.3494,1.4658;-1.1114,2.1956,.5829;.2332,2.0221,-.1225;-2.3103,2.2701,-.3538;.8037,.8713,.6433;-1.1206,3.3962,1.5144;2.1463,.3695,.4584;2.8234,-.6263,1.1274;-2.9337,.1236,-1.2595;-2.0212,-.9726,-.7763;4.1308,-.8078,.6013;2.2916,-1.4268,2.2695;4.4258,.0286,-.4318;-2.2721,-1.7202,.3641;-.8666,-1.3117,-1.4683;-1.4587,-2.7479,.7972;-.0079,-2.3196,-1.0788;-.32,-3.0424,.063;.8537,2.9168,-.0435;.1455,1.7793,-1.1843;-2.3186,3.2722,-.7903;-3.2333,2.1689,.2309;-.3034,3.3346,2.2342;-.9961,4.3194,.9483;-2.0592,3.4629,2.067;-3.3331,-.1571,-2.2371;-3.793,.2228,-.5923;4.826,-1.5394,.9896;1.9201,-.7905,3.0729;1.4617,-2.0647,1.9629;3.0708,-2.0679,2.6784;5.3438,.0882,-.9965;-1.7075,-3.301,1.6931;.8787,-2.5379,-1.659;.3319,-3.8433,.3841; 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:3.1174,1.0583,-.7956;-3.3641,-1.4303,1.0891;-.5771,-.6249,-2.5845;-1.2226,1.0007,1.3997;-2.2905,1.3671,-1.4331;-.0234,.3494,1.4658;-1.1114,2.1956,.5829;.2332,2.0221,-.1225;-2.3103,2.2701,-.3538;.8037,.8713,.6433;-1.1206,3.3962,1.5144;2.1463,.3695,.4584;2.8234,-.6263,1.1274;-2.9337,.1236,-1.2595;-2.0212,-.9726,-.7763;4.1308,-.8078,.6013;2.2916,-1.4268,2.2695;4.4258,.0286,-.4318;-2.2721,-1.7202,.3641;-.8666,-1.3117,-1.4683;-1.4587,-2.7479,.7972;-.0079,-2.3196,-1.0788;-.32,-3.0425,.063;.8537,2.9168,-.0435;.1455,1.7793,-1.1843;-2.3186,3.2722,-.7903;-3.2333,2.1689,.2309;-.3034,3.3346,2.2342;-.9961,4.3194,.9483;-2.0592,3.4629,2.067;-3.3331,-.1571,-2.2371;-3.793,.2228,-.5923;4.826,-1.5394,.9896;1.9201,-.7905,3.0729;1.4617,-2.0647,1.9629;3.0708,-2.0679,2.6784;5.3438,.0882,-.9965;-1.7075,-3.301,1.6931;.8787,-2.5379,-1.659;.3319,-3.8433,.3841; 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 2296 GEPOL Volume 2272.9920 GEPOL Surface-area 1216.2705 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1461.18236550 2256.45876901 -3717.64113451 -6492.31662847 2774.67549396 -0.02952797 -2917.33320461 1456.15083911 2.00345536 88.000236161032 88.000236161032 176.000472322065 -118.611737363225 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 -2421.2759 -674.9325 -674.9292 -524.4761 -523.6752 -393.7446 -282.2171 -282.2149 -281.3747 -281.1304 -281.0344 -280.8569 -280.6331 -280.4367 -280.1670 -280.1661 -280.0570 -279.8447 -279.8192 -279.8042 -279.7100 -279.3119 -279.2259 -219.7834 -164.0832 -163.9676 -163.9321 -36.8297 -36.8131 -33.4748 -31.6722 -27.7439 -27.0963 -26.6903 -25.5055 -24.5522 -24.1217 -23.7183 -23.1474 -22.6685 -22.2455 -21.4812 -21.0375 -20.1980 -19.8935 -19.5590 -19.0337 -18.2599 -18.1608 -17.5372 -16.9304 -16.6685 -16.5684 -16.3024 -16.1541 -15.9277 -15.7887 -15.7446 -15.6239 -15.5658 -14.9381 -14.8916 -14.5036 -14.3297 -14.1400 -13.7911 -13.4763 -13.4615 -13.3386 -13.1225 -13.0351 -12.9866 -12.8807 -12.7980 -12.6173 -12.4486 -12.3580 -12.2770 -11.9097 -11.7827 -11.3814 -10.5956 -10.2442 -9.8255 -9.3021 -9.1897 -9.0983 -8.1186 0.6410 1.4474 1.8708 2.7563 2.7980 3.2570 3.4949 3.8728 4.0123 4.1567 4.3041 4.4054 4.6079 4.6953 4.8280 4.9224 5.1100 5.2176 5.5845 5.6317 5.6541 5.7341 5.8288 5.9668 6.0308 6.1157 6.2140 6.2926 6.3681 6.5307 6.7230 6.8700 7.0213 7.1529 7.3791 7.4311 7.5865 7.7539 7.8460 8.0587 8.2611 8.3384 8.3981 8.5556 8.6561 8.8928 9.0605 9.0911 9.2157 9.3144 9.5813 9.6582 9.8311 9.9191 10.1561 10.3786 10.4157 10.5828 10.6403 10.8828 10.9465 11.0708 11.3030 11.3932 11.4939 11.5668 11.6511 11.8617 12.0699 12.1333 12.1849 12.2748 12.3586 12.4590 12.5804 12.6569 12.7337 12.8435 12.9668 13.0371 13.1710 13.2384 13.4368 13.6195 13.7567 13.8465 13.9146 14.0227 14.1052 14.2682 14.3510 14.5265 14.5771 14.5982 14.7788 14.9208 15.0289 15.1000 15.1477 15.3212 15.4546 15.5434 15.6563 15.6663 15.8162 15.9329 16.0073 16.3045 16.4566 16.5911 16.6797 16.7268 16.8846 16.9521 17.1678 17.2644 17.3380 17.6858 17.8467 17.9848 18.2444 18.3157 18.5597 18.7369 18.9121 19.0176 19.1436 19.2905 19.5464 19.6658 19.8832 20.2386 20.3266 20.5563 20.6889 20.7585 20.8235 21.0049 21.1602 21.3786 21.4664 21.6839 21.8830 22.0363 22.1625 22.3236 22.4992 22.6399 22.9398 23.0191 23.4319 23.5156 23.6511 23.7750 23.9863 24.1450 24.4089 24.6614 24.7913 24.8565 24.9902 25.1624 25.4477 25.6121 25.7701 25.8889 26.0333 26.2609 26.4746 26.5859 26.6679 26.7830 26.9587 27.0349 27.2994 27.5690 27.7191 27.9292 28.0569 28.1471 28.3013 28.5488 28.6948 28.8336 29.1228 29.3177 29.4542 29.5313 29.5682 29.6449 29.8911 30.0514 30.2825 30.3513 30.5593 30.7338 30.9305 31.1039 31.2887 31.4684 31.5318 31.7292 31.9597 32.0484 32.1728 32.3516 32.3839 32.6442 32.8472 33.0188 33.0605 33.3191 33.3998 33.5950 33.6974 33.8302 34.0373 34.1097 34.3128 34.4068 34.5178 34.6376 34.8565 35.0789 35.2637 35.3670 35.5759 35.6246 35.9971 36.0523 36.1285 36.6337 36.7273 36.8033 37.0488 37.2492 37.3458 37.6736 37.6955 37.7837 37.9161 38.0967 38.2579 38.4926 38.5873 38.9066 38.9933 39.1074 39.4470 39.4964 39.7231 39.7873 39.8596 39.9931 40.3081 40.6002 40.7567 40.8710 41.0149 41.1811 41.3122 41.5188 41.5921 41.8182 41.9675 42.1043 42.2725 42.3865 42.4977 42.8517 42.9040 43.1634 43.2763 43.4088 43.4308 43.8461 44.0831 44.1684 44.2620 44.4002 44.6411 44.6646 44.9405 44.9726 45.1125 45.5252 45.6589 45.7199 45.8378 46.2612 46.2820 46.4204 46.6382 46.8090 47.0145 47.1549 47.3160 47.4252 47.5492 47.8713 48.2511 48.4255 48.5631 48.7077 48.7474 49.1021 49.3173 49.5941 49.9909 50.2156 50.5327 50.7927 50.8145 51.1167 51.4158 51.6059 51.8546 52.0772 52.1746 52.3646 52.5408 52.6130 52.7208 53.1594 53.4967 53.8018 53.9430 54.5475 54.6919 54.9237 55.1136 55.4725 55.4985 56.0440 56.1049 56.5439 56.7246 56.8993 57.1763 57.4048 57.6017 57.7277 58.0875 58.3880 58.4153 58.5765 58.7555 59.1129 59.1958 59.6296 60.0240 60.1125 60.3484 60.5001 60.8004 61.0231 61.1528 61.7139 61.9827 62.1996 62.4233 62.7460 62.9928 63.3536 63.4033 63.7180 63.9208 64.4093 64.4193 64.5631 64.9100 65.2246 65.4464 65.6670 66.2374 66.3609 66.3908 66.9104 67.1075 67.1873 67.7271 68.3206 68.7848 69.0539 69.3106 69.6506 69.7593 69.9764 70.4127 70.6522 71.0585 71.0849 71.3692 71.5803 71.8399 71.9317 72.3636 72.7161 73.0420 73.5440 73.6924 73.7700 73.9247 74.1172 74.3296 74.5960 74.8954 75.3431 75.5013 75.6884 76.0691 76.4772 76.6115 76.7488 76.8655 76.9686 77.1746 77.3424 77.4248 77.4875 77.8875 77.9440 78.1345 78.5248 78.6860 78.8436 79.1393 79.3876 79.4741 79.6584 79.7363 79.9836 80.0654 80.2283 80.3751 80.4784 80.6169 80.7585 80.9175 80.9943 81.1665 81.5050 81.5972 81.8865 81.9634 82.1292 82.2262 82.4433 82.7711 82.8659 82.9678 83.0351 83.4561 83.6917 83.7983 83.8803 83.9951 84.1126 84.4730 84.5685 84.9153 84.9732 85.1245 85.2159 85.4211 85.5811 85.6795 85.8275 85.9254 86.3632 86.4311 86.4454 86.7032 86.7363 86.8434 87.0505 87.2826 87.4288 87.7122 87.8843 87.9939 88.0910 88.1809 88.3984 88.6378 88.7915 88.9656 89.1442 89.2140 89.4107 89.4976 89.7435 89.7658 90.0307 90.1651 90.3282 90.5212 90.7009 90.7996 90.8353 90.9173 91.2538 91.3615 91.5316 91.7170 91.9954 92.0111 92.3874 92.5179 92.5440 92.9006 92.9365 93.0818 93.3079 93.5476 93.6573 93.7917 94.0456 94.1792 94.4116 94.5097 94.6102 94.7635 94.8875 95.0706 95.0992 95.4646 95.5837 95.6596 96.0095 96.0806 96.2336 96.5401 96.6766 96.7225 96.9199 97.1415 97.2112 97.4766 97.6700 97.8575 98.0303 98.2595 98.4251 98.6766 98.7742 98.9239 99.0221 99.1808 99.3374 99.3808 99.4825 99.7508 99.9015 100.2294 100.2812 100.4212 100.7236 100.7579 101.0214 101.1360 101.3658 101.5760 101.7114 101.8009 102.0762 102.3594 102.5454 102.7735 102.9710 103.1289 103.2539 103.6115 103.8750 104.0311 104.1076 104.4075 104.5925 104.7409 104.9634 104.9837 105.3591 105.4309 105.7607 105.8913 106.1838 106.2193 106.3825 106.5103 106.7334 107.1169 107.2285 107.4757 107.6642 107.9023 107.9982 108.1568 108.4560 108.7813 108.9028 109.1551 109.2138 109.3095 109.5512 109.7504 109.9146 110.2064 110.2457 110.5637 110.6843 111.1068 111.2757 111.5649 111.7286 111.9924 112.0933 112.1919 112.3670 112.7262 112.7862 113.0439 113.3124 113.3711 113.5769 113.8936 113.9338 114.0770 114.2924 114.4653 114.7279 114.9290 115.1762 115.4639 115.5849 115.6312 116.0285 116.1802 116.4607 116.4635 116.8478 116.9870 117.0943 117.2517 117.4324 117.5607 117.6434 117.8342 118.0066 118.2181 118.2955 118.4641 118.5786 118.6511 118.8191 118.8379 119.2384 119.3567 119.4776 119.7771 120.1163 120.5139 120.7491 120.8652 121.0339 121.2370 121.3799 121.8866 121.9799 122.3284 122.3942 122.8820 123.0500 123.1274 123.5136 123.8355 123.9399 124.3540 124.5071 124.9500 125.0476 125.5552 125.6902 126.3382 126.3881 127.1420 127.4518 127.7739 127.9640 128.3916 128.9247 129.2877 129.4097 129.9715 130.0597 130.2752 130.4323 130.6031 130.9802 131.2037 131.3051 131.7391 132.0434 132.4395 132.5478 132.8277 133.1231 133.2051 133.6636 133.7849 134.0753 134.2718 134.5188 134.8692 135.1063 135.1715 135.4381 135.7940 135.9768 136.2130 136.2944 136.6739 136.8905 137.3784 137.4654 137.7878 138.1428 138.1825 138.5682 139.0516 139.3183 141.0507 141.2136 141.2448 141.6612 141.8128 142.0580 142.2523 142.5215 142.9854 143.1937 144.0013 144.3097 144.7684 145.1156 145.2193 145.5494 145.7654 145.9143 146.1835 146.7230 146.7993 147.1475 147.2254 147.3851 148.1875 148.3796 148.4239 149.1548 149.4071 149.6696 149.9956 150.0375 150.6311 150.7396 151.0192 151.3721 151.4401 151.6484 151.8874 152.2701 152.6766 152.8278 152.8485 153.4844 153.8178 153.9205 154.7298 155.1421 155.3290 155.5980 156.0592 156.4882 157.0297 157.2931 157.3520 157.7616 158.1953 158.5601 158.8919 159.2020 159.6030 160.0907 160.2351 161.3409 163.1647 163.2693 163.3818 166.0329 166.4907 167.0991 168.5546 168.8682 169.1391 169.7838 176.0525 177.0174 177.4854 179.2730 186.6981 187.0533 187.3101 187.6553 189.2231 189.4142 189.5430 189.7902 189.8601 190.1808 190.8233 192.5537 192.8423 194.0919 194.6226 195.3014 195.9170 195.9832 198.0504 199.4150 200.5001 202.0607 203.1777 204.7998 205.4251 205.8394 206.7939 209.9493 212.1331 215.1808 229.8791 230.4380 235.8564 235.9495 241.1650 241.5748 245.1591 247.8933 248.0635 248.6423 248.8575 261.7864 262.5853 563.4781 615.8682 618.4920 624.3626 629.4221 630.9656 632.4440 634.8583 635.5351 635.9555 637.2923 639.9836 641.2060 641.9073 645.6791 649.1595 649.8298 655.2916 885.3088 1208.8116 1216.1047 1564.3454 1566.6086 -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 0.036140 -0.224705 -0.221711 -0.285539 -0.382964 -0.115759 0.296753 -0.155534 -0.009729 0.268592 -0.335395 -0.135634 -0.202355 0.030892 -0.150271 -0.134097 -0.228223 -0.193954 0.342172 0.327891 -0.222367 -0.263059 -0.135753 0.128037 0.118897 0.111960 0.099880 0.110076 0.099047 0.106990 0.122395 0.104760 0.154281 0.098636 0.101691 0.102212 0.166566 0.148853 0.148315 0.172012 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 15.9639 9.2247 9.2217 8.2855 8.3830 7.1158 5.7032 6.1555 6.0097 5.7314 6.3354 6.1356 6.2024 5.9691 6.1503 6.1341 6.2282 6.1940 5.6578 5.6721 6.2224 6.2631 6.1358 0.8720 0.8811 0.8880 0.9001 0.8899 0.9010 0.8930 0.8776 0.8952 0.8457 0.9014 0.8983 0.8978 0.8334 0.8511 0.8517 0.8280 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 0.0361 -0.2247 -0.2217 -0.2855 -0.3830 -0.1158 0.2968 -0.1555 -0.0097 0.2686 -0.3354 -0.1356 -0.2024 0.0309 -0.1503 -0.1341 -0.2282 -0.1940 0.3422 0.3279 -0.2224 -0.2631 -0.1358 0.1280 0.1189 0.1120 0.0999 0.1101 0.0990 0.1070 0.1224 0.1048 0.1543 0.0986 0.1017 0.1022 0.1666 0.1489 0.1483 0.1720 2.7786 1.0607 1.0673 1.9513 1.9386 2.8993 3.7817 3.9394 3.9296 3.5029 3.9971 3.6070 3.7470 3.9242 3.5316 3.9229 3.9310 4.0384 3.7825 3.7814 3.9093 3.8879 3.7882 1.0114 1.0322 0.9981 1.0092 0.9990 1.0052 1.0049 0.9907 1.0110 1.0004 1.0041 1.0027 1.0034 0.9971 0.9997 1.0019 0.9815 2.7786 1.0607 1.0673 1.9513 1.9386 2.8993 3.7817 3.9394 3.9296 3.5029 3.9971 3.6070 3.7470 3.9242 3.5316 3.9229 3.9310 4.0384 3.7825 3.7814 3.9093 3.8879 3.7882 1.0114 1.0322 0.9981 1.0092 0.9990 1.0052 1.0049 0.9907 1.0110 1.0004 1.0041 1.0027 1.0034 0.9971 0.9997 1.0019 0.9815 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.1278 1.2972 0.1080 1.3350 1.0074 1.0256 0.8927 0.8968 0.9453 0.9569 1.8334 0.9436 0.9300 0.9509 0.9532 1.0074 0.9957 0.9785 0.9999 0.8660 -0.1308 0.9794 0.9906 0.9918 1.4795 -0.1150 1.2792 0.9296 0.9229 0.9769 1.0146 1.2874 1.2822 1.6604 0.9764 0.9917 0.9838 0.9961 0.9494 1.4306 1.4173 1.3661 0.9964 1.3552 1.0038 0.9813 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 -0.025250702 -1461.207616200920 4.57822 -3.60669 0.97153 6.90949 -6.60147 0.30802 9.21077 -9.30187 -0.09110 1.02325 2.60090