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 41 F N N N N N 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 H 1 2 2 2 2 2 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 4 281.2031031999998 AuxInfo=1/0/N:18,12,22,16,14,13,9,15,7,21,11,10,8,19,20,17,1,6,2,5,3,4/CRV:4.3,5.3,6.3,8.3,11.3,12.3,14.3,15.3,16.3,20.2,21.2,22.2/rA:42nFNN2N2N2NCCCC3C3CC3C3C3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s2s7;s7;s8;s9s10;s7;s10;s11;s13;s14s15;s2s3s4;s15;s3s5;s4s5s6;s1s19;s21;s7;s8;s9;s9;s12;s12;s12;s2;s13;s14;s18;s18;s18;s21;s22;s22;s22;s6;s6;s16;/rC:3.3062,-.4651,-2.9961;-.0285,.0862,1.4747;1.4615,.3104,-.2671;1.8199,-1.2428,1.4842;3.3822,-1.0545,-.2869;3.6879,-2.5525,1.4126;-1.699,1.8219,2.0314;-1.0009,.9995,.9293;-3.0809,2.1495,1.4435;-2.1565,.3393,.2137;-3.343,.997,.5167;-.9056,3.0263,2.4973;-2.1376,-.7453,-.6447;-4.5328,.5556,-.0377;-3.3298,-1.2041,-1.2074;-4.5164,-.541,-.8932;1.113,-.2884,.8836;-3.3333,-2.4079,-2.1039;2.5971,-.1199,-.7821;2.941,-1.5948,.8618;3.0463,.5386,-2.0626;4.2886,1.3717,-1.8647;-1.8571,1.1485,2.8828;-.4778,1.6684,.2407;-3.0446,3.0899,.8818;-3.8442,2.2707,2.214;-.7424,3.7315,1.6795;.0719,2.7356,2.8865;-1.4267,3.5589,3.2946;-.2999,-.4484,2.2873;-1.206,-1.2483,-.8815;-5.4703,1.0494,.1903;-2.4502,-2.4363,-2.743;-3.336,-3.3329,-1.5226;-4.2124,-2.4288,-2.7478;2.2298,1.1495,-2.4518;5.1148,.7686,-1.4874;4.0946,2.1689,-1.1463;4.5925,1.839,-2.8019;4.5261,-2.8675,.9556;3.3886,-3.0117,2.2555;-5.448,-.8915,-1.3228; 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 1298 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 160 Dim 962 ENuc 1788.4670046730 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 4.883e-06 Time for diagonalization 0.391 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 0.608 sec 9 7 7 7 7 7 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 1 281.2031031999998 AuxInfo=1/0/N:18,12,22,16,14,13,9,15,7,21,11,10,8,19,20,17,1,6,2,5,3,4/CRV:4.3,5.3,6.3,8.3,11.3,12.3,14.3,15.3,16.3,20.2,21.2,22.2/rA:42nFNN2N2N2NCCCC3C3CC3C3C3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s2s7;s7;s8;s9s10;s7;s10;s11;s13;s14s15;s2s3s4;s15;s3s5;s4s5s6;s1s19;s21;s7;s8;s9;s9;s12;s12;s12;s2;s13;s14;s18;s18;s18;s21;s22;s22;s22;s6;s6;s16;/rC:3.3062,-.4651,-2.9961;-.0285,.0862,1.4747;1.4615,.3104,-.2671;1.8199,-1.2428,1.4842;3.3822,-1.0545,-.2869;3.6879,-2.5525,1.4126;-1.699,1.8219,2.0314;-1.0009,.9995,.9293;-3.0809,2.1495,1.4435;-2.1565,.3393,.2137;-3.343,.997,.5167;-.9056,3.0263,2.4973;-2.1376,-.7453,-.6447;-4.5328,.5556,-.0377;-3.3298,-1.2041,-1.2074;-4.5164,-.541,-.8932;1.113,-.2884,.8836;-3.3333,-2.4079,-2.1039;2.5971,-.1199,-.7821;2.941,-1.5948,.8618;3.0463,.5386,-2.0626;4.2886,1.3717,-1.8647;-1.8571,1.1485,2.8828;-.4778,1.6684,.2407;-3.0446,3.0899,.8818;-3.8442,2.2707,2.214;-.7424,3.7315,1.6795;.0719,2.7356,2.8865;-1.4267,3.5589,3.2946;-.2999,-.4484,2.2873;-1.206,-1.2483,-.8815;-5.4703,1.0494,.1903;-2.4502,-2.4363,-2.743;-3.336,-3.3329,-1.5226;-4.2124,-2.4288,-2.7478;2.2298,1.1495,-2.4518;5.1148,.7686,-1.4874;4.0946,2.1689,-1.1463;4.5925,1.839,-2.8019;4.5261,-2.8675,.9556;3.3886,-3.0117,2.2555;-5.448,-.8915,-1.3228; 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 "1-OCTANOL" 281.2031031999998 AuxInfo=1/0/N:18,12,22,16,14,13,9,15,7,21,11,10,8,19,20,17,1,6,2,5,3,4/CRV:4.3,5.3,6.3,8.3,11.3,12.3,14.3,15.3,16.3,20.2,21.2,22.2/rA:42nFNN2N2N2NCCCC3C3CC3C3C3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s2s7;s7;s8;s9s10;s7;s10;s11;s13;s14s15;s2s3s4;s15;s3s5;s4s5s6;s1s19;s21;s7;s8;s9;s9;s12;s12;s12;s2;s13;s14;s18;s18;s18;s21;s22;s22;s22;s6;s6;s16;/rC:3.3062,-.4651,-2.9961;-.0285,.0862,1.4747;1.4615,.3104,-.2671;1.8199,-1.2428,1.4842;3.3822,-1.0545,-.2869;3.6879,-2.5525,1.4126;-1.699,1.8219,2.0314;-1.0009,.9995,.9293;-3.0809,2.1495,1.4435;-2.1565,.3393,.2137;-3.343,.997,.5167;-.9056,3.0263,2.4973;-2.1376,-.7453,-.6447;-4.5328,.5556,-.0377;-3.3298,-1.2041,-1.2074;-4.5164,-.541,-.8932;1.113,-.2884,.8836;-3.3333,-2.4079,-2.1039;2.5971,-.1199,-.7821;2.941,-1.5948,.8618;3.0463,.5386,-2.0626;4.2886,1.3717,-1.8647;-1.8571,1.1485,2.8828;-.4778,1.6684,.2407;-3.0446,3.0899,.8818;-3.8442,2.2707,2.214;-.7424,3.7315,1.6795;.0719,2.7356,2.8865;-1.4267,3.5589,3.2946;-.2999,-.4484,2.2873;-1.206,-1.2483,-.8815;-5.4703,1.0494,.1903;-2.4502,-2.4363,-2.743;-3.336,-3.3329,-1.5226;-4.2124,-2.4288,-2.7478;2.2298,1.1495,-2.4518;5.1148,.7686,-1.4874;4.0946,2.1689,-1.1463;4.5925,1.839,-2.8019;4.5261,-2.8675,.9556;3.3886,-3.0117,2.2555;-5.448,-.8915,-1.3228; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM F N C H 1.7300 1.8900 1.8500 1.2000 Solvent: 1-OCTANOL Soln 1.4295 Soln25 1.4279 Sola 0.3700 Solb 0.4800 Solg 39.0100 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 2388 GEPOL Volume 2118.2440 GEPOL Surface-area 1207.3118 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -995.54386923 1788.46700467 -2784.01087390 -4907.75894790 2123.74807400 -0.02849067 -1986.76336597 991.21949674 2.00436268 79.999972756663 79.999972756663 159.999945513326 -96.216885073160 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -673.9971 -393.0402 -392.8226 -392.1298 -392.0947 -392.0922 -282.7302 -282.6904 -281.8642 -281.7810 -280.6322 -279.8432 -279.7028 -279.6255 -279.6032 -279.5578 -279.5038 -279.4839 -279.4415 -279.3375 -279.2137 -279.0916 -35.6610 -31.4870 -29.5975 -28.6438 -27.4490 -26.7924 -26.5511 -25.5266 -24.2868 -23.9329 -23.5525 -22.4333 -22.0324 -21.6546 -20.7327 -20.5602 -19.7537 -19.2800 -18.9786 -18.3683 -18.1912 -17.7948 -16.7962 -16.6116 -16.1520 -15.9235 -15.7963 -15.6116 -15.3519 -15.2288 -15.0877 -14.9224 -14.2491 -14.0981 -14.0596 -13.7322 -13.5727 -13.5279 -13.4890 -13.2337 -13.0517 -13.0165 -12.7503 -12.2313 -12.1817 -12.0331 -11.9426 -11.7711 -11.6125 -11.3456 -11.2582 -11.1850 -10.0359 -9.8406 -9.3497 -9.2186 -8.8046 -8.5378 1.3049 1.6575 1.9918 2.2561 3.2180 3.5591 3.7730 3.8504 4.0888 4.2667 4.3969 4.5067 4.7524 4.8437 4.9598 5.2123 5.3066 5.4143 5.5721 5.6887 5.7901 5.8941 5.9520 5.9901 6.1511 6.1872 6.4242 6.5455 6.6882 6.7128 6.8520 7.0170 7.2005 7.3147 7.4480 7.5283 7.6396 7.8580 8.0156 8.0546 8.2759 8.4286 8.5354 8.6040 8.7839 8.9556 9.0833 9.1983 9.2135 9.3408 9.5920 9.6221 9.7650 9.8517 10.0429 10.2462 10.3316 10.5091 10.8235 10.8344 11.0028 11.1016 11.2653 11.3185 11.5039 11.6656 11.6771 11.8148 11.9811 12.0067 12.2321 12.3869 12.4743 12.6526 12.7186 12.8389 12.8547 13.0257 13.2219 13.2786 13.3858 13.4022 13.5710 13.6732 13.7378 13.8668 13.9717 14.1412 14.2705 14.3143 14.4827 14.5050 14.5785 14.6654 14.7668 14.8316 14.9416 15.0533 15.1306 15.2054 15.2834 15.3651 15.3989 15.4896 15.6123 15.7038 15.8588 16.1003 16.1547 16.2386 16.3785 16.5586 16.5972 16.7665 16.9098 17.2070 17.2541 17.3062 17.4655 17.7491 17.8332 17.9815 18.1865 18.4733 18.6043 18.8393 18.9685 19.1314 19.2471 19.3759 19.5460 19.7711 19.9712 20.0504 20.3612 20.4246 20.6461 20.7212 20.7356 20.9148 21.0753 21.2799 21.4513 21.5589 21.5951 21.7549 21.9168 22.3112 22.3746 22.6405 22.7102 22.9856 23.1660 23.2355 23.4097 23.4664 23.7112 23.9978 24.1245 24.2961 24.4815 24.6815 24.9533 25.0951 25.1663 25.5363 25.5834 25.7982 25.8781 26.0572 26.2086 26.4712 26.6021 26.6943 26.8159 26.8754 27.0418 27.3004 27.4888 27.4960 27.6781 27.8252 27.9975 28.1681 28.2895 28.3376 28.5808 28.8044 28.8147 28.9173 29.1181 29.2416 29.5055 29.6396 29.8389 29.9232 30.1130 30.2919 30.6028 30.7330 30.8596 31.1115 31.3384 31.4603 31.6597 31.7623 31.8816 32.0317 32.4711 32.5103 32.6882 32.6967 32.9240 33.0152 33.2134 33.3831 33.5531 33.9551 34.0343 34.2596 34.3872 34.6935 34.8126 35.1941 35.3806 35.5391 35.7569 35.9207 36.1308 36.3958 36.4388 36.5748 36.7196 36.8095 37.1026 37.3036 37.4459 37.6947 37.8024 37.9365 38.0295 38.1713 38.3434 38.3810 38.6718 38.7165 38.8839 39.2005 39.4295 39.5251 39.7087 39.8815 40.0334 40.1430 40.1773 40.1981 40.6444 40.6816 40.7654 40.8629 41.0011 41.1184 41.2661 41.4914 41.6507 41.7009 41.8798 41.9098 42.0983 42.2069 42.4494 42.5697 42.7864 42.9372 43.1856 43.3650 43.4548 43.5443 43.6164 43.8621 43.9267 44.0379 44.0986 44.2328 44.3062 44.5417 44.7592 44.9350 45.2169 45.3203 45.5494 45.6257 45.8492 45.9634 46.0752 46.3069 46.5259 46.5395 46.7968 46.9636 47.1460 47.4397 47.4885 47.6360 47.6836 47.9351 48.2204 48.2901 48.3982 48.7399 48.8857 49.1347 49.2324 49.4983 49.7128 49.9230 50.3412 50.5216 50.7226 50.9635 51.2573 51.6004 51.7568 51.8308 52.1816 52.3051 52.6916 52.9759 53.3550 54.0664 54.3522 54.5693 54.9792 55.3690 55.6785 55.8413 56.0826 56.4046 56.9654 57.1203 57.5302 57.8372 58.2222 58.3907 58.9511 59.1022 59.3412 59.4795 59.6610 59.9200 60.1551 60.4951 60.5929 60.8686 61.2378 61.2773 61.6209 61.9387 62.1366 62.4627 62.6240 62.9518 63.2905 63.5211 63.8327 63.9007 64.1404 64.4490 64.7329 65.0400 65.3164 65.4567 65.6010 66.0979 66.5672 67.0045 67.2284 67.3345 67.7474 67.9568 68.1505 68.8285 68.8822 69.2458 69.6549 69.8191 70.0888 70.3496 70.9096 71.0189 71.0590 71.3487 72.0246 72.1822 72.2882 72.7615 73.0034 73.1785 73.2686 73.4335 73.7957 74.1212 74.4794 74.7336 74.9815 75.2748 75.4622 75.6131 75.9236 76.1210 76.5613 76.7838 77.0454 77.4978 77.5761 77.8034 78.0518 78.2486 78.3778 78.4914 78.5862 78.7510 78.9904 79.1387 79.2590 79.3164 79.4169 79.7579 79.9078 80.1889 80.3507 80.5877 80.8088 80.8473 80.9274 81.1816 81.3353 81.7444 81.9477 81.9946 82.0999 82.2801 82.3332 82.4834 82.6912 82.8042 82.9754 83.1679 83.3339 83.6126 83.7947 83.8971 84.0350 84.2543 84.3682 84.4497 84.5221 84.6322 84.9208 85.0449 85.0924 85.2073 85.4375 85.5981 85.6848 85.9999 86.0548 86.1476 86.2060 86.3486 86.5107 86.7022 86.8859 87.0023 87.2073 87.3372 87.5535 87.5878 87.9185 88.0027 88.1867 88.1986 88.3868 88.5432 88.6036 88.7223 88.8207 89.1311 89.2135 89.3041 89.5774 89.6447 89.8896 90.2620 90.4855 90.6931 90.7701 90.9643 91.0428 91.5026 91.5243 91.7253 91.8053 92.0286 92.1673 92.3117 92.4711 92.5442 92.7618 93.1019 93.1622 93.2407 93.6619 93.7452 93.8696 94.0369 94.1762 94.3444 94.4400 94.5471 94.6798 95.0236 95.0999 95.2240 95.4353 95.6065 95.7796 95.8607 96.0968 96.3146 96.3377 96.6261 96.7656 96.9083 96.9709 97.1833 97.5413 97.6829 97.8360 97.8549 98.1079 98.3897 98.5467 98.7275 98.7400 98.9914 99.2043 99.2468 99.4159 99.5002 99.7943 99.8736 100.1488 100.1852 100.2566 100.4355 100.6153 100.8394 101.0011 101.0819 101.3219 101.4821 101.5810 101.8545 102.2038 102.3602 102.4555 102.7143 102.9920 103.1476 103.3324 103.7110 103.9251 104.0999 104.3662 104.4327 104.7273 104.7614 105.1001 105.3536 105.4295 105.5976 106.0068 106.0650 106.1462 106.2708 106.5133 106.5821 106.7172 106.8647 106.9609 107.1921 107.3226 107.5574 107.6755 107.9930 108.1520 108.3684 108.5625 108.6199 108.7404 109.1116 109.3109 109.3758 109.7304 109.8236 109.9222 110.1133 110.2068 110.4985 110.5376 110.6357 110.8140 111.0237 111.2624 111.4270 111.5593 111.6440 111.8789 112.0120 112.0623 112.1866 112.3762 112.4357 112.5380 112.7901 112.9627 112.9861 113.3173 113.7108 113.9195 114.0209 114.3014 114.4367 114.4862 114.6285 114.7026 114.8370 115.2052 115.3407 115.4577 115.5437 115.6805 115.9422 116.1522 116.2866 116.6212 116.8276 116.8935 116.9987 117.2894 117.5003 117.9194 117.9425 118.2020 118.5567 118.6910 118.7755 119.0127 119.2049 119.4070 119.7427 119.9214 120.1247 120.3365 120.6588 120.7141 120.8353 121.0964 121.1657 121.3708 121.4871 121.7960 121.8670 122.3509 122.4647 122.6950 122.7919 123.0384 123.2516 123.3974 124.0296 124.2287 124.3176 124.4113 124.7516 125.3693 125.4822 125.7270 125.8937 126.2465 126.4564 126.6170 127.0165 127.3448 127.4721 127.5462 127.9891 128.1894 128.7500 129.0508 129.3100 129.5424 129.8070 129.9715 130.2726 130.4336 130.6617 130.8564 131.1417 131.3554 131.5400 131.6696 131.8391 132.1668 132.3382 132.7869 133.0818 133.3025 133.3547 133.6423 134.0011 134.1130 134.4284 134.8410 134.9650 135.1537 135.2072 135.6348 135.6769 135.9234 136.2698 136.4739 136.5229 137.0289 137.1679 137.4413 137.6915 138.3797 138.4674 138.8319 139.0628 139.2850 139.5549 139.8282 139.9210 140.4912 140.5867 140.7873 140.9890 141.2578 141.3566 141.9909 142.2716 142.4808 142.5380 142.5489 142.7840 142.9106 143.3487 143.7438 144.1839 144.7516 144.8179 145.0657 145.0917 145.4340 145.6362 145.8286 146.0009 146.1237 146.3172 146.5264 146.6614 146.8316 147.1364 147.3120 147.3658 147.7778 148.2222 148.5301 148.6379 149.0384 149.1987 149.2910 149.5189 149.7471 150.0934 150.3143 150.4934 150.7509 151.0344 151.3368 151.4543 151.5607 151.8419 152.0596 152.4017 152.7258 152.8230 153.1536 153.4489 153.6003 153.9014 154.4230 154.7305 154.8416 155.4302 155.7697 155.8645 156.0200 156.5527 156.9909 157.2759 157.2931 157.4899 157.5301 157.8289 158.0622 158.1734 158.4573 158.8606 159.5461 159.6309 159.8508 160.4733 160.6896 160.8089 161.4395 161.9662 163.0910 164.0614 164.5829 164.7474 166.0603 167.2971 167.5232 168.5759 169.4478 172.4072 175.5955 176.8903 178.6525 180.6911 183.4469 185.7214 188.9415 190.5997 190.8550 193.3360 193.7914 194.9777 200.5080 201.0212 202.8628 231.9836 233.7994 244.6230 245.3887 248.2932 617.4786 626.6160 630.8898 633.8021 635.4367 636.6741 639.1739 639.3578 639.8191 641.2802 642.1028 644.5243 646.8366 647.1459 648.1917 660.2842 885.3962 886.1296 892.8557 903.0927 910.3190 1563.8232 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 F N N N N N 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 H -0.266018 -0.192218 -0.425823 -0.438699 -0.420011 -0.253117 0.038012 0.254724 -0.088461 -0.094324 -0.133503 -0.314166 -0.210685 -0.158873 -0.020613 -0.141356 0.402529 -0.227105 0.239482 0.354147 0.172741 -0.269457 0.061678 0.083790 0.080298 0.087560 0.078869 0.089677 0.096835 0.154097 0.136533 0.142564 0.096946 0.102570 0.092433 0.078351 0.091909 0.098652 0.100715 0.191982 0.190360 0.136975 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 F N N N N N 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 H 9.2660 7.1922 7.4258 7.4387 7.4200 7.2531 5.9620 5.7453 6.0885 6.0943 6.1335 6.3142 6.2107 6.1589 6.0206 6.1414 5.5975 6.2271 5.7605 5.6459 5.8273 6.2695 0.9383 0.9162 0.9197 0.9124 0.9211 0.9103 0.9032 0.8459 0.8635 0.8574 0.9031 0.8974 0.9076 0.9216 0.9081 0.9013 0.8993 0.8080 0.8096 0.8630 9.0000 7.0000 7.0000 7.0000 7.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.2660 -0.1922 -0.4258 -0.4387 -0.4200 -0.2531 0.0380 0.2547 -0.0885 -0.0943 -0.1335 -0.3142 -0.2107 -0.1589 -0.0206 -0.1414 0.4025 -0.2271 0.2395 0.3541 0.1727 -0.2695 0.0617 0.0838 0.0803 0.0876 0.0789 0.0897 0.0968 0.1541 0.1365 0.1426 0.0969 0.1026 0.0924 0.0784 0.0919 0.0987 0.1007 0.1920 0.1904 0.1370 0.9927 3.2102 2.9808 2.9795 3.0041 3.2087 3.9081 3.7002 3.9269 3.8097 3.8357 3.9516 3.9713 3.9369 3.7926 3.8857 4.1804 3.9116 4.0314 4.3322 3.9747 3.9224 1.0235 1.0390 1.0069 1.0099 1.0046 1.0067 1.0008 1.0349 1.0161 1.0005 0.9992 0.9923 1.0030 1.0122 1.0188 1.0083 1.0073 1.0101 1.0109 0.9997 0.9927 3.2102 2.9808 2.9795 3.0041 3.2087 3.9081 3.7002 3.9269 3.8097 3.8357 3.9516 3.9713 3.9369 3.7926 3.8857 4.1804 3.9116 4.0314 4.3322 3.9747 3.9224 1.0235 1.0390 1.0069 1.0099 1.0046 1.0067 1.0008 1.0349 1.0161 1.0005 0.9992 0.9923 1.0030 1.0122 1.0188 1.0083 1.0073 1.0101 1.0109 0.9997 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.9950 0.8521 1.2963 0.9617 1.2931 1.5425 1.4573 1.4767 1.5138 1.3906 1.2950 0.9547 0.9554 0.9708 0.9546 0.9295 1.0076 0.9603 0.9584 0.9677 0.9892 0.9945 1.3798 1.4106 1.4042 0.9952 0.9926 0.9964 1.4398 0.9494 1.4405 0.9896 1.3774 0.9524 0.9913 0.9961 0.9744 0.9968 0.8957 0.9761 1.0331 0.9847 0.9701 0.9905 0 20 1 7 1 16 1 29 2 16 2 18 3 16 3 19 4 18 4 19 5 19 5 39 5 40 6 7 6 8 6 11 6 22 7 9 7 23 8 10 8 24 8 25 9 10 9 12 10 13 11 26 11 27 11 28 12 14 12 30 13 15 13 31 14 15 14 17 15 41 17 32 17 33 17 34 18 20 20 21 20 35 21 36 21 37 21 38 -0.018302953 -995.562172179871 -12.48004 12.00230 -0.47774 8.61895 -8.43796 0.18098 5.49702 -3.92176 1.57526 1.65603 4.20929