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:2.8875,1.1932,-2.5712;-.1618,-.4417,.8633;1.6999,.3414,-.2595;1.7967,-1.5467,1.1664;3.744,-.7884,.0465;3.7962,-2.6159,1.4187;-1.3798,1.6375,1.5487;-1.0553,.6063,.4444;-2.7719,2.1654,1.1699;-2.4203,.1001,.0491;-3.399,.9959,.468;-.3238,2.7099,1.725;-2.7529,-1.0557,-.6335;-4.7315,.7276,.2071;-4.0939,-1.3384,-.9046;-5.068,-.4389,-.4739;1.1442,-.5406,.5803;-4.4695,-2.5799,-1.6599;2.9921,.1563,-.4749;3.086,-1.6314,.8669;3.6476,1.159,-1.3979;5.0848,.8828,-1.7493;-1.4833,1.0771,2.4849;-.5939,1.1143,-.406;-2.6839,3.0165,.4854;-3.3402,2.5109,2.0347;-.1661,3.2613,.7961;.6335,2.2855,2.0298;-.6195,3.428,2.491;-.5109,-1.0902,1.5535;-1.9837,-1.7499,-.9538;-5.5093,1.4058,.5371;-4.2577,-2.4718,-2.7256;-3.9085,-3.4473,-1.311;-5.5308,-2.8045,-1.5605;3.5613,2.1456,-.9336;5.2144,-.095,-2.2113;5.7084,.9244,-.8585;5.4483,1.6454,-2.438;4.7613,-2.7468,1.1704;3.3421,-3.3085,1.9886;-6.1115,-.6576,-.6682; 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 1775.4112465516 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 5.207e-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 0.211 sec Total time needed 0.596 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:2.8875,1.1932,-2.5712;-.1618,-.4417,.8633;1.6999,.3414,-.2595;1.7967,-1.5467,1.1664;3.744,-.7884,.0465;3.7962,-2.6159,1.4187;-1.3798,1.6375,1.5487;-1.0553,.6063,.4444;-2.7719,2.1654,1.1699;-2.4203,.1001,.0491;-3.399,.9959,.468;-.3238,2.7099,1.725;-2.7529,-1.0557,-.6335;-4.7315,.7276,.2071;-4.0939,-1.3384,-.9046;-5.068,-.4389,-.4739;1.1442,-.5406,.5803;-4.4695,-2.5799,-1.6599;2.9921,.1563,-.4749;3.086,-1.6314,.8669;3.6476,1.159,-1.3979;5.0848,.8828,-1.7493;-1.4833,1.0771,2.4849;-.5939,1.1143,-.406;-2.6839,3.0165,.4854;-3.3402,2.5109,2.0347;-.1661,3.2613,.7961;.6335,2.2855,2.0298;-.6195,3.428,2.491;-.5109,-1.0902,1.5535;-1.9837,-1.7499,-.9538;-5.5093,1.4058,.5371;-4.2577,-2.4718,-2.7256;-3.9085,-3.4473,-1.311;-5.5308,-2.8045,-1.5605;3.5613,2.1456,-.9336;5.2144,-.095,-2.2113;5.7084,.9244,-.8585;5.4483,1.6454,-2.438;4.7613,-2.7468,1.1704;3.3421,-3.3085,1.9886;-6.1115,-.6576,-.6682; 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" 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:2.8875,1.1932,-2.5712;-.1618,-.4417,.8633;1.6999,.3414,-.2595;1.7967,-1.5467,1.1664;3.744,-.7884,.0465;3.7962,-2.6159,1.4187;-1.3798,1.6375,1.5487;-1.0553,.6063,.4444;-2.7719,2.1654,1.1699;-2.4203,.1001,.0491;-3.399,.9959,.468;-.3238,2.7099,1.725;-2.7529,-1.0557,-.6335;-4.7315,.7276,.2071;-4.0939,-1.3384,-.9046;-5.068,-.4389,-.4739;1.1442,-.5406,.5803;-4.4695,-2.5799,-1.6599;2.9921,.1563,-.4749;3.086,-1.6314,.8669;3.6476,1.159,-1.3979;5.0848,.8828,-1.7493;-1.4833,1.0771,2.4849;-.5939,1.1143,-.406;-2.6839,3.0165,.4854;-3.3402,2.5109,2.0347;-.1661,3.2613,.7961;.6335,2.2855,2.0298;-.6195,3.428,2.491;-.5109,-1.0902,1.5535;-1.9837,-1.7499,-.9538;-5.5093,1.4058,.5371;-4.2577,-2.4718,-2.7256;-3.9085,-3.4473,-1.311;-5.5308,-2.8045,-1.5605;3.5613,2.1456,-.9336;5.2144,-.095,-2.2113;5.7084,.9244,-.8585;5.4483,1.6454,-2.438;4.7613,-2.7468,1.1704;3.3421,-3.3085,1.9886;-6.1115,-.6576,-.6682; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM F N C H 1.7300 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 2400 GEPOL Volume 2123.5025 GEPOL Surface-area 1215.1068 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.6s -995.53080798 1775.41124655 -2770.94205453 -4881.92757484 2110.98552030 -0.03172858 -1986.75442448 991.22361650 2.00434533 80.000127599847 80.000127599847 160.000255199694 -96.219309621237 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 -674.0242 -393.0157 -392.8050 -392.1568 -392.0906 -392.0805 -282.7301 -282.6967 -281.9150 -281.8241 -280.6149 -279.8518 -279.6571 -279.6233 -279.6036 -279.5574 -279.5179 -279.4865 -279.3946 -279.2445 -279.1997 -279.0374 -35.6772 -31.4850 -29.5815 -28.6370 -27.4620 -26.7883 -26.5475 -25.5133 -24.2364 -23.9189 -23.5747 -22.4095 -22.0407 -21.6745 -20.7143 -20.5459 -19.7232 -19.2196 -18.9168 -18.4446 -18.1281 -17.7837 -16.7872 -16.6164 -16.4783 -15.9290 -15.7444 -15.6029 -15.4020 -15.0700 -14.9882 -14.8606 -14.3006 -14.0677 -14.0327 -13.6779 -13.5866 -13.4429 -13.2502 -13.1616 -13.0881 -13.0431 -12.7482 -12.4686 -12.1989 -12.0803 -11.9382 -11.7393 -11.5629 -11.3087 -11.2359 -11.1941 -10.0236 -9.8730 -9.3654 -9.2158 -8.7831 -8.5088 1.2699 1.6557 1.9800 2.2325 3.2143 3.6338 3.7038 3.9628 4.0790 4.2160 4.3983 4.5443 4.7918 4.9230 5.0381 5.1565 5.2519 5.3773 5.4393 5.6467 5.7739 5.8273 5.9380 6.0294 6.1161 6.3417 6.4236 6.5005 6.6929 6.7887 7.0063 7.0984 7.1653 7.2892 7.4666 7.6394 7.7655 7.9027 8.0335 8.2389 8.2783 8.4009 8.4791 8.5928 8.6805 8.8803 8.9636 9.0829 9.2967 9.3578 9.4616 9.5280 9.7563 9.9469 10.0782 10.1549 10.3615 10.4882 10.7230 10.8464 10.9657 11.1468 11.2579 11.3334 11.4382 11.5697 11.7820 11.9321 11.9865 12.0087 12.1515 12.2099 12.4343 12.5244 12.6308 12.6978 12.8393 13.1029 13.2329 13.2371 13.3629 13.5005 13.6199 13.6845 13.7897 13.9545 14.0222 14.1563 14.2212 14.2460 14.3656 14.3982 14.4955 14.6761 14.6912 14.7212 14.8593 14.9625 15.1666 15.2498 15.3547 15.4654 15.5345 15.6077 15.6580 15.7622 15.8865 15.9042 16.0233 16.2365 16.3732 16.5218 16.7247 16.8096 16.8545 16.9373 17.1628 17.2419 17.4965 17.6427 17.7562 17.9557 18.0843 18.2864 18.5151 18.9205 19.0369 19.1512 19.4391 19.4936 19.5635 19.8358 19.9092 20.0909 20.1793 20.3692 20.4228 20.6886 20.7925 20.8862 21.0565 21.1142 21.2173 21.4205 21.7238 21.8798 21.9992 22.1733 22.3052 22.5505 22.6066 22.7060 22.8362 23.0213 23.2720 23.4073 23.5812 23.7708 24.0518 24.3479 24.4804 24.5801 24.7327 24.8647 24.9231 25.0625 25.4970 25.6466 25.7309 26.0945 26.2784 26.4170 26.5141 26.6896 26.8728 26.9701 27.1542 27.1669 27.3203 27.5469 27.6295 27.8262 27.8995 27.9802 28.2621 28.4625 28.5135 28.5403 28.7427 28.8128 29.2718 29.3982 29.5855 29.6972 29.8681 29.9851 30.0461 30.3328 30.4383 30.6597 30.8670 30.9563 31.4669 31.5952 31.6991 31.8377 32.0920 32.1920 32.2774 32.6885 32.8209 32.9400 33.0262 33.1572 33.3289 33.6337 33.7422 33.7556 33.9547 34.4072 34.6349 34.7557 34.9677 35.0494 35.1805 35.4395 35.5720 35.8153 35.9648 36.1705 36.4258 36.6419 36.7903 36.8716 37.1508 37.2671 37.4294 37.6466 37.7513 37.9552 38.0247 38.3065 38.3852 38.5048 38.7768 38.9646 39.0340 39.1849 39.3852 39.5157 39.7728 39.7794 40.0430 40.0732 40.2869 40.4449 40.4872 40.7019 40.7951 40.8723 41.0237 41.2244 41.4337 41.6267 41.6834 41.7695 41.8247 41.9479 42.0425 42.1050 42.2649 42.4744 42.8176 42.9332 42.9458 43.1177 43.3511 43.4466 43.5111 43.6148 43.9825 44.0731 44.2779 44.5304 44.6382 44.7674 44.8632 45.1275 45.2204 45.4285 45.5709 45.7534 45.9063 46.0607 46.0861 46.3454 46.3569 46.4927 46.8353 46.9033 47.0876 47.2516 47.3572 47.5762 47.6553 47.9653 48.0619 48.2587 48.3589 48.6451 48.7309 49.0803 49.2507 49.4385 49.6183 50.0818 50.3260 50.5224 50.8565 50.9832 51.2988 51.3909 51.6706 52.1219 52.1861 52.4485 52.6994 53.0316 53.4115 53.6133 53.8822 54.4912 54.5937 54.9956 55.2581 55.6423 55.9541 56.6690 56.8052 57.1467 57.4670 57.7899 57.9774 58.4624 58.6421 58.8368 58.9675 59.4403 59.5085 60.0816 60.2601 60.3715 60.8893 60.9562 60.9611 61.3424 61.8761 61.9581 62.3215 62.7193 62.9492 63.1835 63.2470 63.4346 63.6945 64.0023 64.3582 64.4082 64.9101 65.2086 65.3348 65.4005 65.6672 66.2504 66.3696 66.5602 67.0381 67.2928 67.8770 68.0935 68.2407 68.3655 68.7751 69.2016 69.7257 69.7431 69.9874 70.3416 70.6186 71.0609 71.2821 71.4503 71.5343 72.0354 72.2735 72.3886 72.6148 72.8106 73.2893 73.6793 74.0225 74.0631 74.6974 75.0295 75.2507 75.5776 75.6826 75.9342 76.1129 76.5431 76.7457 76.8297 77.1139 77.2677 77.4039 77.7185 77.8252 78.3159 78.4987 78.6975 78.8620 78.9619 79.0941 79.2588 79.4314 79.5189 79.6910 79.8761 80.0157 80.0702 80.3817 80.5075 80.7996 80.8853 81.1496 81.3475 81.6736 81.7022 81.8810 81.9436 82.0730 82.2703 82.4964 82.6841 82.8245 83.1674 83.2806 83.3188 83.5080 83.5336 83.6678 84.0330 84.0505 84.1241 84.3429 84.3878 84.5100 84.7881 84.8790 84.9727 85.2699 85.3093 85.4566 85.4998 85.6523 85.8091 85.9533 86.2243 86.2612 86.3630 86.5778 86.7993 86.8372 86.8778 87.1496 87.2587 87.5612 87.6014 87.7049 87.9335 88.2027 88.3336 88.3904 88.4782 88.7327 88.8091 88.9559 89.1446 89.5147 89.5474 89.5779 89.7536 89.9067 90.1628 90.2678 90.4545 90.7464 90.7994 91.0591 91.2398 91.4854 91.8098 91.9342 92.1075 92.1797 92.2913 92.3917 92.5097 92.7469 93.1159 93.3400 93.4024 93.4963 93.6091 93.7007 93.9367 94.2097 94.2335 94.3086 94.5070 94.5756 94.6727 94.8942 94.9835 95.2115 95.4915 95.5738 95.6596 95.8574 96.0556 96.3391 96.5219 96.7196 97.1642 97.3188 97.4812 97.6427 97.7655 97.9279 98.1855 98.2986 98.4951 98.5862 98.7354 98.7441 98.8562 99.0200 99.1760 99.3442 99.5222 99.7301 99.8206 99.9616 100.0396 100.1930 100.3900 100.7495 100.7694 101.0045 101.1542 101.3585 101.4794 101.8803 101.9354 102.2217 102.4697 102.5866 102.7306 102.8965 103.2215 103.4096 103.4533 103.7565 104.1760 104.4186 104.5847 104.6162 104.7883 104.9352 105.2995 105.3951 105.5829 105.7749 105.9087 105.9926 106.3781 106.4242 106.6076 106.6839 106.8362 106.9202 107.3465 107.5428 107.7351 108.0084 108.0906 108.2514 108.4811 108.7499 108.7796 108.8438 108.9898 109.1034 109.3401 109.6816 109.7859 109.9123 110.0096 110.0396 110.3084 110.6546 110.8697 111.0584 111.1988 111.2831 111.4468 111.5007 111.8595 112.0236 112.0641 112.2122 112.2783 112.5458 112.6564 112.8225 112.9305 113.1762 113.3310 113.6238 113.6825 113.8093 114.0179 114.1690 114.2892 114.5115 114.7437 115.0290 115.0631 115.1498 115.5448 115.5771 115.6159 115.7589 115.8076 115.8844 116.1550 116.5367 116.5764 116.8360 117.0612 117.1826 117.5253 117.7791 118.2156 118.3352 118.4775 118.5680 118.8689 119.1672 119.3336 119.5652 119.8658 119.9652 120.2092 120.3578 120.4313 120.5786 120.8241 120.9783 121.2121 121.3862 121.6053 121.7454 121.9450 122.4788 122.6105 122.7935 122.9805 123.2724 123.5419 123.7455 124.0404 124.2495 124.3904 124.4657 124.7054 125.2598 125.4107 125.6276 125.8593 125.9729 126.2743 126.9608 127.0733 127.3001 127.7567 127.9645 128.3971 128.6565 128.7515 129.2237 129.3855 129.5660 129.7695 129.9414 130.0890 130.7297 131.0069 131.2250 131.3484 131.4569 131.5396 131.8271 131.9065 132.1520 132.5035 132.8899 133.0548 133.4157 133.5096 133.7829 133.8468 134.1223 134.2885 134.5616 134.8146 135.0141 135.1778 135.5371 135.9029 136.1318 136.2879 136.5168 136.8051 136.9921 137.2327 137.4878 137.8554 138.3465 138.6045 138.6949 138.9751 139.4022 139.6514 140.0794 140.1344 140.6540 140.7973 140.8390 141.2035 141.5024 141.7555 141.9222 142.0442 142.3682 142.4643 142.7629 142.9695 143.0623 143.5097 143.6395 144.2219 144.3651 144.7224 145.0279 145.1500 145.3114 145.5056 145.7902 146.0520 146.3195 146.4152 146.4367 146.8093 146.8637 147.0830 147.4643 147.6369 147.9069 148.3284 148.5555 148.7751 149.0572 149.1823 149.4069 149.5617 149.6723 149.7686 150.1921 150.2987 150.7301 150.9999 151.1498 151.8198 151.9809 152.2755 152.4510 152.6592 152.9816 153.3664 153.4406 153.5844 153.9057 154.1715 154.4446 154.6174 155.0159 155.2270 155.4352 155.8863 156.1693 156.6756 156.7450 157.0553 157.0828 157.3529 157.8225 158.0697 158.2099 158.4734 158.6616 158.9717 159.1837 159.5052 159.8100 159.9087 160.5169 160.8899 161.4468 162.3230 163.3477 163.9592 164.5274 164.7870 166.0012 167.1674 167.4853 168.4475 169.4176 172.1805 175.9249 176.4828 178.7718 180.7232 183.2531 185.7225 188.9431 190.5633 190.8292 193.0469 194.0441 194.8127 200.3637 200.6973 202.7653 231.8176 233.2133 244.4368 245.0127 248.2504 617.1968 628.7301 630.8412 633.7939 635.6874 636.8365 638.1846 638.8743 640.2085 641.3138 642.2786 644.4396 647.5785 648.1747 648.5284 660.2043 885.3741 886.1737 893.0275 903.5495 910.3168 1563.2661 -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 -0.272105 -0.196288 -0.435252 -0.444787 -0.420654 -0.253083 0.046508 0.210273 -0.080240 -0.090902 -0.080028 -0.325191 -0.223825 -0.183456 -0.019360 -0.139139 0.400787 -0.220295 0.234836 0.345722 0.192893 -0.251878 0.058175 0.084971 0.080566 0.088667 0.080698 0.088565 0.099407 0.162096 0.129620 0.145367 0.102795 0.099012 0.092622 0.086533 0.087702 0.087880 0.101610 0.194136 0.193701 0.141342 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 9.2721 7.1963 7.4353 7.4448 7.4207 7.2531 5.9535 5.7897 6.0802 6.0909 6.0800 6.3252 6.2238 6.1835 6.0194 6.1391 5.5992 6.2203 5.7652 5.6543 5.8071 6.2519 0.9418 0.9150 0.9194 0.9113 0.9193 0.9114 0.9006 0.8379 0.8704 0.8546 0.8972 0.9010 0.9074 0.9135 0.9123 0.9121 0.8984 0.8059 0.8063 0.8587 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 -0.2721 -0.1963 -0.4353 -0.4448 -0.4207 -0.2531 0.0465 0.2103 -0.0802 -0.0909 -0.0800 -0.3252 -0.2238 -0.1835 -0.0194 -0.1391 0.4008 -0.2203 0.2348 0.3457 0.1929 -0.2519 0.0582 0.0850 0.0806 0.0887 0.0807 0.0886 0.0994 0.1621 0.1296 0.1454 0.1028 0.0990 0.0926 0.0865 0.0877 0.0879 0.1016 0.1941 0.1937 0.1413 0.9771 3.1988 2.9773 2.9776 2.9638 3.2144 3.8919 3.7251 3.9318 3.7509 3.7821 3.9595 3.9962 3.9399 3.7643 3.8715 4.1976 3.9081 4.0843 4.3418 3.9535 3.9330 1.0265 1.0453 1.0073 1.0105 1.0032 1.0054 1.0018 1.0306 1.0188 1.0011 0.9929 0.9976 1.0040 0.9970 1.0134 1.0155 1.0074 1.0084 1.0084 0.9992 0.9771 3.1988 2.9773 2.9776 2.9638 3.2144 3.8919 3.7251 3.9318 3.7509 3.7821 3.9595 3.9962 3.9399 3.7643 3.8715 4.1976 3.9081 4.0843 4.3418 3.9535 3.9330 1.0265 1.0453 1.0073 1.0105 1.0032 1.0054 1.0018 1.0306 1.0188 1.0011 0.9929 0.9976 1.0040 0.9970 1.0134 1.0155 1.0074 1.0084 1.0084 0.9992 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.9823 0.8838 1.2929 0.9605 1.3231 1.5207 1.4392 1.4911 1.4996 1.3786 1.3017 0.9530 0.9533 0.9715 0.9624 0.9098 1.0096 0.9512 0.9582 0.9716 0.9883 0.9930 1.3663 1.4201 1.3909 0.9968 0.9962 0.9948 1.4236 0.9728 1.4374 0.9912 1.3728 0.9542 0.9915 0.9754 0.9918 0.9983 0.9622 0.9719 0.9962 0.9862 0.9755 0.9940 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 -0.018181710 -995.548989691375 -10.19461 10.32578 0.13117 3.08809 -3.78068 -0.69260 4.09872 -2.57882 1.51990 1.67541 4.25855