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 O O 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 H H 1 1 1 1 2 3 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 4 282.1861999999998 AuxInfo=1/0/N:22,18,21,19,20,16,17,10,11,12,13,7,6,8,14,9,15,5,4,3,1,2/E:(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,19.1/rA:41nOOOO1NCCC3C3C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s5s6;s1;s2;s8;s8;s9s10;s9s11;s2;s3s4s5;s14;s14;s3;s16;s17;s19s20;s18;s6;s6;s7;s7;s10;s11;s12;s13;s5;s16;s17;s18;s18;s19;s20;s21;s22;s22;s22;/rC:-1.595,-.8061,.5338;3.4747,-1.455,-1.5191;-5.8512,2.8437,.024;-4.2744,2.609,1.6248;-4.8049,.9081,.2164;-2.4729,.1775,.0155;-3.8134,-.0187,.7035;-.3486,-.9006,.0138;2.2363,-1.265,-.9497;.1733,-.028,-.9341;.4378,-1.9559,.4779;1.4689,-.2101,-1.4054;1.7198,-2.1432,-.0032;4.5668,-1.6874,-.7268;-4.9179,2.1597,.692;5.5862,-2.4487,-1.2855;4.6996,-1.1601,.5524;-6.1149,4.1962,.4217;6.744,-2.6819,-.5588;5.8614,-1.4098,1.2705;6.8869,-2.1688,.7238;-5.1113,5.1733,-.1443;-2.0886,1.1846,.2095;-2.5886,.0609,-1.0675;-4.1796,-1.0275,.5159;-3.7076,.0889,1.7828;-.4016,.8038,-1.317;.0338,-2.6419,1.2118;1.8701,.4741,-2.1421;2.3059,-2.9796,.3565;-5.3286,.6524,-.6064;5.4716,-2.8528,-2.2834;3.9156,-.5563,.9911;-6.1706,4.2684,1.5087;-7.1084,4.4041,.0277;7.5349,-3.2754,-.9985;5.963,-.9975,2.2659;7.7888,-2.357,1.2905;-5.428,6.1874,.1016;-4.1132,5.0291,.2676;-5.054,5.0995,-1.2305; 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 1287 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 160 Dim 948 ENuc 1617.7759395447 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 7.577e-06 Time for diagonalization 0.417 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.361 sec Total time needed 0.784 sec 8 8 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 1 1 282.1861999999998 AuxInfo=1/0/N:22,18,21,19,20,16,17,10,11,12,13,7,6,8,14,9,15,5,4,3,1,2/E:(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,19.1/rA:41nOOOO1NCCC3C3C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s5s6;s1;s2;s8;s8;s9s10;s9s11;s2;s3s4s5;s14;s14;s3;s16;s17;s19s20;s18;s6;s6;s7;s7;s10;s11;s12;s13;s5;s16;s17;s18;s18;s19;s20;s21;s22;s22;s22;/rC:-1.595,-.8061,.5338;3.4747,-1.455,-1.5191;-5.8512,2.8437,.024;-4.2744,2.609,1.6248;-4.8049,.9081,.2164;-2.4729,.1775,.0155;-3.8134,-.0187,.7035;-.3486,-.9006,.0138;2.2363,-1.265,-.9497;.1733,-.028,-.9341;.4378,-1.9559,.4779;1.4689,-.2101,-1.4054;1.7198,-2.1432,-.0032;4.5668,-1.6874,-.7268;-4.9179,2.1597,.692;5.5862,-2.4487,-1.2855;4.6996,-1.1601,.5524;-6.1149,4.1962,.4217;6.744,-2.6819,-.5588;5.8614,-1.4098,1.2705;6.8869,-2.1688,.7238;-5.1113,5.1733,-.1443;-2.0886,1.1846,.2095;-2.5886,.0609,-1.0675;-4.1796,-1.0275,.5159;-3.7076,.0889,1.7828;-.4016,.8038,-1.317;.0338,-2.6419,1.2118;1.8701,.4741,-2.1421;2.3059,-2.9796,.3565;-5.3286,.6524,-.6064;5.4716,-2.8528,-2.2834;3.9156,-.5563,.9911;-6.1706,4.2684,1.5087;-7.1084,4.4041,.0277;7.5349,-3.2754,-.9985;5.963,-.9975,2.2659;7.7888,-2.357,1.2905;-5.428,6.1874,.1016;-4.1132,5.0291,.2676;-5.054,5.0995,-1.2305; 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" 282.1861999999998 AuxInfo=1/0/N:22,18,21,19,20,16,17,10,11,12,13,7,6,8,14,9,15,5,4,3,1,2/E:(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,19.1/rA:41nOOOO1NCCC3C3C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s5s6;s1;s2;s8;s8;s9s10;s9s11;s2;s3s4s5;s14;s14;s3;s16;s17;s19s20;s18;s6;s6;s7;s7;s10;s11;s12;s13;s5;s16;s17;s18;s18;s19;s20;s21;s22;s22;s22;/rC:-1.595,-.8061,.5338;3.4747,-1.455,-1.5191;-5.8512,2.8437,.024;-4.2744,2.609,1.6248;-4.8049,.9081,.2164;-2.4729,.1775,.0155;-3.8134,-.0187,.7035;-.3486,-.9006,.0138;2.2363,-1.265,-.9497;.1733,-.028,-.9341;.4378,-1.9559,.4779;1.4689,-.2101,-1.4054;1.7198,-2.1432,-.0032;4.5668,-1.6874,-.7268;-4.9179,2.1597,.692;5.5862,-2.4487,-1.2855;4.6996,-1.1601,.5524;-6.1149,4.1962,.4217;6.744,-2.6819,-.5588;5.8614,-1.4098,1.2705;6.8869,-2.1688,.7238;-5.1113,5.1733,-.1443;-2.0886,1.1846,.2095;-2.5886,.0609,-1.0675;-4.1796,-1.0275,.5159;-3.7076,.0889,1.7828;-.4016,.8038,-1.317;.0338,-2.6419,1.2118;1.8701,.4741,-2.1421;2.3059,-2.9796,.3565;-5.3286,.6524,-.6064;5.4716,-2.8528,-2.2834;3.9156,-.5563,.9911;-6.1706,4.2684,1.5087;-7.1084,4.4041,.0277;7.5349,-3.2754,-.9985;5.963,-.9975,2.2659;7.7888,-2.357,1.2905;-5.428,6.1874,.1016;-4.1132,5.0291,.2676;-5.054,5.0995,-1.2305; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O N C H 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 2453 GEPOL Volume 2026.7487 GEPOL Surface-area 1220.0561 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -1015.02016019 1617.77593954 -2632.79609973 -4593.83878765 1961.04268791 -0.03761489 -2025.63440210 1010.61424191 2.00435964 80.000062886463 80.000062886463 160.000125772925 -97.179841771562 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -524.5263 -524.5069 -524.2934 -522.7496 -393.1426 -283.8279 -281.5258 -281.4352 -281.3164 -280.9963 -280.9913 -280.5532 -279.8576 -279.8091 -279.7946 -279.7836 -279.7605 -279.7556 -279.7150 -279.6724 -279.5781 -279.1795 -33.6112 -32.7905 -32.4689 -30.9700 -28.6717 -26.8798 -26.4840 -24.5958 -24.0718 -23.7811 -23.6120 -23.5196 -22.6314 -21.3553 -20.3935 -20.1025 -19.7072 -19.5900 -18.8712 -18.7288 -17.9208 -17.8260 -17.5387 -16.5600 -16.3989 -16.2866 -16.0638 -15.8557 -15.7468 -15.1551 -14.9619 -14.8923 -14.7289 -14.5278 -14.3893 -14.2520 -14.0247 -13.8283 -13.6990 -13.5453 -13.2222 -13.1333 -12.7969 -12.7127 -12.5308 -12.3694 -12.0872 -11.8138 -11.7814 -11.5513 -11.1426 -10.9599 -10.6859 -9.7493 -9.6201 -9.4028 -8.9681 -8.0700 1.3459 1.7330 1.8570 2.3255 3.1853 3.6047 3.8427 4.0046 4.0308 4.1458 4.3930 4.5440 4.5857 4.7483 4.8072 5.0198 5.0738 5.2406 5.3949 5.5475 5.6200 5.7206 5.8537 5.9215 6.0789 6.1730 6.2289 6.3596 6.3730 6.5600 6.8532 6.9029 7.3872 7.4304 7.4883 7.6856 7.7374 7.8885 7.9375 8.0721 8.0794 8.2255 8.2983 8.4927 8.6302 8.8044 8.8813 8.9122 8.9289 9.1075 9.1647 9.3434 9.4238 9.6063 9.7425 9.8536 10.1288 10.3244 10.3715 10.5047 10.6131 10.7391 10.8753 11.0407 11.2684 11.3268 11.4250 11.7002 11.7924 11.8888 11.9746 11.9957 12.1277 12.2755 12.5157 12.5982 12.7667 12.8712 12.9491 13.0842 13.1957 13.2406 13.3967 13.4810 13.6092 13.6688 13.7458 13.8522 13.8993 13.9970 14.0649 14.1015 14.1230 14.3051 14.3920 14.4662 14.6058 14.6815 14.8774 14.9732 15.1073 15.2024 15.2834 15.3872 15.6122 15.6316 15.7416 15.8833 15.9975 16.0780 16.2994 16.3667 16.4382 16.5175 16.7353 16.8964 17.1126 17.2100 17.3602 17.4040 17.7052 17.9516 17.9992 18.1357 18.4527 18.5282 18.9416 19.1788 19.3207 19.4623 19.5805 19.6348 19.8058 19.9325 20.1251 20.1567 20.3313 20.4035 20.7146 20.7960 20.8651 20.9962 21.2012 21.3121 21.4408 21.6846 21.8847 21.9705 22.0337 22.3291 22.4684 22.5254 22.7550 23.0174 23.2002 23.3767 23.5133 23.6694 23.9167 24.0381 24.2012 24.4434 24.6540 24.7598 24.9530 25.0657 25.1615 25.3041 25.4608 25.6075 25.7501 26.0059 26.0586 26.1982 26.4124 26.7254 26.9058 26.9988 27.1961 27.3943 27.5028 27.5673 27.7035 27.8984 28.2163 28.2986 28.5748 28.6209 28.9345 29.0484 29.1940 29.2869 29.5714 29.6096 29.8051 29.8807 30.0565 30.1219 30.3668 30.4039 30.5117 30.6640 31.1063 31.2174 31.4807 31.5413 31.6824 31.9481 32.2247 32.2929 32.3581 32.4895 32.5614 32.8532 32.9512 33.3279 33.7769 33.8330 34.1052 34.2532 34.4048 34.4890 34.6909 34.8244 34.8936 35.0492 35.1187 35.2540 35.4723 35.6357 35.6910 35.8999 36.2295 36.3941 36.4531 36.6188 36.8868 37.2777 37.3539 37.5533 37.8083 37.9735 38.0456 38.1451 38.1853 38.4861 38.7506 38.8687 39.1110 39.4636 39.4854 39.6013 39.7929 39.9630 39.9925 40.0492 40.1305 40.2374 40.5663 40.6688 40.9041 41.0974 41.3550 41.4555 41.6071 41.7214 41.8313 41.9522 42.1397 42.2543 42.4852 42.5515 42.9346 43.0397 43.1134 43.2253 43.2633 43.4854 43.7024 43.7912 44.0345 44.1211 44.1994 44.2968 44.4226 44.5809 44.7471 44.9137 45.1460 45.3523 45.4751 45.5649 45.6706 45.8764 46.1419 46.3160 46.4553 46.6962 46.9588 47.0645 47.0912 47.3779 47.5330 47.8372 48.0686 48.1076 48.3812 48.6402 48.9371 49.1887 49.3827 49.6705 49.8406 50.1301 50.7391 50.8084 51.6783 51.7671 52.2208 52.3714 52.6336 52.7925 52.8968 53.1946 53.3689 53.6375 54.4821 54.5969 54.9725 55.0334 55.2871 55.3569 55.5224 55.6450 56.0395 56.2295 56.4230 56.5583 56.8516 57.2215 57.2751 57.5719 57.8118 58.0534 58.3898 58.5358 58.8942 59.1923 59.2267 59.5340 60.0255 60.1284 60.3530 60.5700 60.8170 60.8619 61.4124 61.8594 62.7946 62.9414 63.4080 63.4691 63.6870 63.8851 64.1215 64.6120 64.8233 64.9583 65.0813 65.5544 65.6866 66.2798 66.3468 66.4781 66.8262 67.0489 67.2313 67.5204 67.7203 67.9601 68.0984 68.5249 69.0376 69.3902 70.1567 70.3150 70.4749 71.3252 71.7051 71.9510 72.3221 72.4835 72.7474 72.8795 73.0550 73.4834 73.6187 73.8183 73.9452 74.1435 74.4300 74.5882 74.7207 75.1799 75.4623 75.5259 76.1460 76.2148 76.3048 76.5986 76.9412 77.1955 77.3597 77.4403 77.5485 77.6638 77.9191 78.1419 78.1948 78.4620 78.5408 78.6277 78.9115 79.0847 79.1731 79.2963 79.5354 79.6180 80.0648 80.1195 80.1465 80.4044 80.4986 80.5965 80.6930 80.9722 81.0666 81.3019 81.4343 81.6198 81.8553 81.9505 82.2618 82.3888 82.5891 82.7879 82.9697 83.0599 83.2737 83.4346 83.4580 83.7243 83.8525 84.1940 84.2736 84.4653 84.8724 85.0383 85.1342 85.2399 85.3566 85.4732 85.5441 85.6690 85.8262 85.9472 86.0257 86.1560 86.4616 86.4743 86.6682 86.7369 87.0032 87.1575 87.2693 87.3933 87.5828 87.7051 88.0395 88.1185 88.2192 88.3128 88.4832 88.5520 88.6601 88.7943 88.8755 89.0552 89.1811 89.2829 89.3491 89.4379 89.6007 89.7375 89.9031 90.1196 90.2004 90.3892 90.5450 90.8546 91.0411 91.1600 91.3709 91.5588 91.7792 92.0186 92.1723 92.2061 92.5535 92.5557 92.7809 92.8876 93.0337 93.1981 93.2325 93.5473 93.5772 93.7455 93.7660 93.9777 94.2071 94.3164 94.3791 94.6538 94.8284 95.0069 95.1171 95.4301 95.7396 95.8353 95.9805 96.2550 96.3463 96.7410 96.8222 96.8743 97.1202 97.3213 97.3528 97.6338 97.6384 97.7809 98.0669 98.1174 98.5578 98.6557 98.7137 98.8225 99.0958 99.2114 99.3975 99.7815 99.8005 99.9342 100.1280 100.4806 100.7373 100.9721 101.3413 101.4642 101.6994 102.0159 102.1965 102.3209 102.5768 102.7242 102.9223 103.0058 103.2095 103.5044 104.0805 104.1760 104.4168 104.8036 105.0569 105.1979 105.3238 105.4419 105.5377 105.6352 105.7982 105.9421 106.0712 106.1955 106.2904 106.4498 106.5805 106.6985 106.8409 106.9668 107.1218 107.1809 107.2594 107.4631 107.6860 107.8131 108.0264 108.2509 108.3295 108.6377 108.7038 108.7371 109.1601 109.3846 109.5138 109.5769 109.8369 110.2423 110.4437 110.5794 110.8396 111.1339 111.1973 111.2949 111.7403 112.0333 112.1824 112.6623 112.7362 112.7864 113.0334 113.1759 113.5723 113.7199 113.9578 114.0240 114.1219 114.3214 114.4054 114.6639 114.9840 115.1513 115.3157 115.6990 115.8917 116.0222 116.1882 116.5393 116.6648 116.8925 117.0407 117.1500 117.6750 117.7754 117.8335 118.0065 118.1863 118.2580 118.6591 118.7158 118.7531 118.8686 119.0977 119.2600 119.2882 119.5621 119.6505 119.7361 120.1407 120.1762 120.3117 120.4651 120.8857 120.9791 121.1877 121.3572 121.6122 121.7649 121.9381 122.3011 122.6322 122.7928 122.9887 123.3586 123.8875 124.8072 125.1094 125.5861 125.7614 126.1452 126.3812 126.4685 126.6802 127.0268 127.2936 127.7817 127.9915 128.2754 128.6044 128.7508 128.9831 129.1103 129.2966 129.6814 129.8337 129.9502 130.1565 130.3298 130.4842 130.8673 130.9457 131.2499 131.4260 131.7387 132.0001 132.2192 132.4318 132.8262 132.8587 133.0699 133.2103 133.6219 133.9857 134.2663 134.3631 134.7341 135.3235 135.3482 135.4927 135.9523 136.2084 136.8041 137.0155 137.2394 137.6327 137.8386 138.2673 138.4582 138.4947 138.5362 139.1602 139.2860 139.3536 139.6823 140.2534 140.7765 141.2196 141.4412 142.0368 142.8234 142.9767 143.7365 143.9169 144.0479 144.3351 144.3475 144.4589 145.2973 145.7378 146.2964 146.9645 147.1726 147.4684 147.6198 147.7718 147.9022 147.9849 148.2280 148.3308 148.4538 148.5256 148.7059 149.1545 149.1831 149.6131 149.8882 150.1170 150.2257 150.4753 150.5988 151.1323 151.4195 152.0018 152.3114 152.7704 152.9168 153.2158 153.5966 153.7455 154.2309 154.6913 154.9752 155.1615 155.2045 155.5805 156.0526 156.3558 156.6161 156.7496 157.0914 157.2306 157.4713 157.6151 158.2940 158.5128 158.6050 160.0016 160.0484 161.3197 162.2612 163.6869 163.8013 164.1186 164.2618 166.8237 167.5974 167.9146 168.4630 168.8765 169.6631 169.8321 171.4276 172.8123 172.9230 174.4040 175.1025 175.9576 176.9736 177.8372 178.4968 178.5737 180.8111 181.0110 181.1907 182.9569 185.6433 185.7476 186.2152 186.6638 187.9181 188.9592 189.2045 190.4413 192.5476 192.8588 192.9741 193.8913 195.5298 195.7504 199.0180 201.5735 203.4315 205.7962 206.5699 206.8054 207.8376 617.8361 619.7421 630.7530 631.3916 632.9038 634.1452 634.7137 635.1384 636.6814 637.2033 637.3197 639.3662 642.0605 645.9061 646.6509 656.0748 657.8626 901.6183 1197.1152 1208.0474 1213.1100 1215.4751 -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 O O 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 H H -0.340873 -0.346442 -0.338157 -0.570398 -0.244487 0.035698 -0.028426 0.302600 0.249029 -0.175234 -0.243171 -0.276155 -0.159927 0.298517 0.539424 -0.257916 -0.198070 0.046428 -0.125333 -0.155477 -0.195531 -0.253105 0.101599 0.100839 0.107364 0.094146 0.144978 0.143041 0.148623 0.159938 0.183346 0.147491 0.157111 0.088619 0.107652 0.160934 0.162570 0.160842 0.095665 0.085333 0.086918 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 O O 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 H H 8.3409 8.3464 8.3382 8.5704 7.2445 5.9643 6.0284 5.6974 5.7510 6.1752 6.2432 6.2762 6.1599 5.7015 5.4606 6.2579 6.1981 5.9536 6.1253 6.1555 6.1955 6.2531 0.8984 0.8992 0.8926 0.9059 0.8550 0.8570 0.8514 0.8401 0.8167 0.8525 0.8429 0.9114 0.8923 0.8391 0.8374 0.8392 0.9043 0.9147 0.9131 8.0000 8.0000 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 1.0000 1.0000 -0.3409 -0.3464 -0.3382 -0.5704 -0.2445 0.0357 -0.0284 0.3026 0.2490 -0.1752 -0.2432 -0.2762 -0.1599 0.2985 0.5394 -0.2579 -0.1981 0.0464 -0.1253 -0.1555 -0.1955 -0.2531 0.1016 0.1008 0.1074 0.0941 0.1450 0.1430 0.1486 0.1599 0.1833 0.1475 0.1571 0.0886 0.1077 0.1609 0.1626 0.1608 0.0957 0.0853 0.0869 2.0587 2.0469 2.0715 1.9223 3.1985 3.7885 3.8739 3.7850 3.7071 3.8338 4.0077 4.0676 3.9473 3.6720 4.2784 3.9956 3.8894 3.8570 3.8850 3.8967 3.8981 3.9103 1.0000 0.9945 1.0081 1.0202 1.0085 1.0101 1.0081 0.9929 1.0121 1.0083 0.9977 1.0112 0.9957 0.9879 0.9894 0.9895 1.0077 1.0152 1.0046 2.0587 2.0469 2.0715 1.9223 3.1985 3.7885 3.8739 3.7850 3.7071 3.8338 4.0077 4.0676 3.9473 3.6720 4.2784 3.9956 3.8894 3.8570 3.8850 3.8967 3.8981 3.9103 1.0000 0.9945 1.0081 1.0202 1.0085 1.0101 1.0081 0.9929 1.0121 1.0083 0.9977 1.0112 0.9957 0.9879 0.9894 0.9895 1.0077 1.0152 1.0046 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.9032 1.0562 0.8926 0.9571 1.1732 0.8709 1.7608 0.8930 1.2865 0.9633 0.9344 0.9763 0.9752 0.9879 1.0150 1.3357 1.3530 1.4385 1.3449 1.4095 0.9723 0.1003 1.4842 0.9847 0.9770 0.9712 1.3672 1.3395 1.4430 0.9848 1.4161 0.9701 0.9601 1.0012 0.9794 1.3978 0.9793 1.4164 0.9758 0.9832 0.9840 0.9889 0.9860 0 5 0 7 1 8 1 13 2 14 2 17 3 14 4 6 4 14 4 30 5 6 5 22 5 23 6 24 6 25 7 9 7 10 8 11 8 12 9 11 9 26 10 11 10 12 10 27 11 28 12 29 13 15 13 16 15 18 15 31 16 19 16 32 17 21 17 33 17 34 18 20 18 35 19 20 19 36 20 37 21 38 21 39 21 40 -0.015598559 -1015.035758746961 -10.78419 9.65500 -1.12919 10.96709 -10.97653 -0.00944 0.78808 -1.77834 -0.99026 1.50192 3.81758