Orca 5.0.2 RELEASE 1 2 3 11s6p2d1f 11s6p2d1f 5s2p1d 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 42 43 44 45 46 47 O O O C C 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 H H H H H H H 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 276.20149999999984 AuxInfo=1/0/N:22,13,14,19,7,8,21,20,9,15,11,16,17,5,18,12,6,10,4,3,2,1/E:(2,3)(5,6)/CRV:1.3,7.3,9.3,11.3,12.3,13.3,15.3,18.3,20.1,21.1/rA:48nOO1O1CCCCCC3C3C3CCCCC3C3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s1;s11;s11;s12;s12;s16;s3s15s17;s16;s17;s20;s21;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s13;s13;s13;s14;s14;s14;s15;s15;s19;s19;s19;s20;s20;s21;s22;s22;/rC:-.2644,.5364,.5395;.7498,-1.2322,-.3846;-4.7297,1.0884,1.5875;3.1058,.7795,-.7865;3.4089,.122,.5221;2.0161,.7044,.2706;3.0164,-.0218,-2.0612;3.6743,2.1614,-1.0057;3.6614,-1.3223,.6801;.8129,-.1232,.0956;4.592,-1.8696,1.4715;-1.5568,-.068,.4371;5.5504,-1.1139,2.3406;4.7417,-3.3599,1.5479;-2.4215,.3395,1.6202;-2.2907,.4439,-.778;-3.5022,.9265,-.4575;-3.7035,.8245,.9903;-1.6994,.3208,-2.1314;-4.5616,1.4336,-1.3734;-5.4769,.3686,-1.9051;-5.3666,-.9392,-1.7056;3.9671,.7513,1.2056;1.8221,1.6361,.7884;3.9885,-.0118,-2.5573;2.7379,-1.062,-1.9201;2.2961,.4273,-2.7477;4.6865,2.0973,-1.4096;3.0678,2.7241,-1.7179;3.7208,2.7354,-.0798;3.0459,-2.0019,.104;-1.4587,-1.154,.377;5.4872,-.0324,2.2429;6.5786,-1.4045,2.1116;5.3909,-1.3614,3.3931;5.7423,-3.6711,1.2366;4.0167,-3.881,.923;4.6158,-3.7116,2.5753;-1.9694,1.1618,2.1799;-2.6048,-.4736,2.3222;-.7564,.8678,-2.2029;-1.4746,-.7247,-2.3518;-2.3646,.6962,-2.906;-4.114,1.961,-2.2208;-5.1656,2.1858,-.8578;-6.296,.7395,-2.5134;-6.079,-1.6276,-2.1416;-4.5719,-1.377,-1.1132; 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 1364 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 164 Dim 1046 ENuc 1792.6514923336 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 20 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-07 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 3.000e-11 Eh TCut 1.000e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-07 Eh 1-El. energy change 1.000e-04 Eh TolErr 1.000e-07 Smallest eigenvalue 1.696e-05 Time for diagonalization 0.445 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.385 sec Total time needed 0.840 sec 8 8 8 6 6 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 1 1 1 1 1 1 1 276.20149999999984 AuxInfo=1/0/N:22,13,14,19,7,8,21,20,9,15,11,16,17,5,18,12,6,10,4,3,2,1/E:(2,3)(5,6)/CRV:1.3,7.3,9.3,11.3,12.3,13.3,15.3,18.3,20.1,21.1/rA:48nOO1O1CCCCCC3C3C3CCCCC3C3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s1;s11;s11;s12;s12;s16;s3s15s17;s16;s17;s20;s21;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s13;s13;s13;s14;s14;s14;s15;s15;s19;s19;s19;s20;s20;s21;s22;s22;/rC:-.2644,.5364,.5395;.7498,-1.2322,-.3846;-4.7297,1.0884,1.5875;3.1058,.7795,-.7865;3.4089,.122,.5221;2.0161,.7044,.2706;3.0164,-.0218,-2.0612;3.6743,2.1614,-1.0057;3.6614,-1.3223,.6801;.8129,-.1232,.0956;4.592,-1.8696,1.4715;-1.5568,-.068,.4371;5.5504,-1.1139,2.3406;4.7417,-3.3599,1.5479;-2.4215,.3395,1.6202;-2.2907,.4439,-.778;-3.5022,.9265,-.4575;-3.7035,.8245,.9903;-1.6994,.3208,-2.1314;-4.5616,1.4336,-1.3734;-5.4769,.3686,-1.9051;-5.3666,-.9392,-1.7056;3.9671,.7513,1.2056;1.8221,1.6361,.7884;3.9885,-.0118,-2.5573;2.7379,-1.062,-1.9201;2.2961,.4273,-2.7477;4.6865,2.0973,-1.4096;3.0678,2.7241,-1.7179;3.7208,2.7354,-.0798;3.0459,-2.0019,.104;-1.4587,-1.154,.377;5.4872,-.0324,2.2429;6.5786,-1.4045,2.1116;5.3909,-1.3614,3.3931;5.7423,-3.6711,1.2366;4.0167,-3.881,.923;4.6158,-3.7116,2.5753;-1.9694,1.1618,2.1799;-2.6048,-.4736,2.3222;-.7564,.8678,-2.2029;-1.4746,-.7247,-2.3518;-2.3646,.6962,-2.906;-4.114,1.961,-2.2208;-5.1656,2.1858,-.8578;-6.296,.7395,-2.5134;-6.079,-1.6276,-2.1416;-4.5719,-1.377,-1.1132; 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" 276.20149999999984 AuxInfo=1/0/N:22,13,14,19,7,8,21,20,9,15,11,16,17,5,18,12,6,10,4,3,2,1/E:(2,3)(5,6)/CRV:1.3,7.3,9.3,11.3,12.3,13.3,15.3,18.3,20.1,21.1/rA:48nOO1O1CCCCCC3C3C3CCCCC3C3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s1;s11;s11;s12;s12;s16;s3s15s17;s16;s17;s20;s21;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s13;s13;s13;s14;s14;s14;s15;s15;s19;s19;s19;s20;s20;s21;s22;s22;/rC:-.2644,.5364,.5395;.7498,-1.2322,-.3846;-4.7297,1.0884,1.5875;3.1058,.7795,-.7865;3.4089,.122,.5221;2.0161,.7044,.2706;3.0164,-.0218,-2.0612;3.6743,2.1614,-1.0057;3.6614,-1.3223,.6801;.8129,-.1232,.0956;4.592,-1.8696,1.4715;-1.5568,-.068,.4371;5.5504,-1.1139,2.3406;4.7417,-3.3599,1.5479;-2.4215,.3395,1.6202;-2.2907,.4439,-.778;-3.5022,.9265,-.4575;-3.7035,.8245,.9903;-1.6994,.3208,-2.1314;-4.5616,1.4336,-1.3734;-5.4769,.3686,-1.9051;-5.3666,-.9392,-1.7056;3.9671,.7513,1.2056;1.8221,1.6361,.7884;3.9885,-.0118,-2.5573;2.7379,-1.062,-1.9201;2.2961,.4273,-2.7477;4.6865,2.0973,-1.4096;3.0678,2.7241,-1.7179;3.7208,2.7354,-.0798;3.0459,-2.0019,.104;-1.4587,-1.154,.377;5.4872,-.0324,2.2429;6.5786,-1.4045,2.1116;5.3909,-1.3614,3.3931;5.7423,-3.6711,1.2366;4.0167,-3.881,.923;4.6158,-3.7116,2.5753;-1.9694,1.1618,2.1799;-2.6048,-.4736,2.3222;-.7564,.8678,-2.2029;-1.4746,-.7247,-2.3518;-2.3646,.6962,-2.906;-4.114,1.961,-2.2208;-5.1656,2.1858,-.8578;-6.296,.7395,-2.5134;-6.079,-1.6276,-2.1416;-4.5719,-1.377,-1.1132; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O C H 1.5200 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 2901 GEPOL Volume 2207.0647 GEPOL Surface-area 1321.0592 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.6s) Overall time for CPCM initialization 0.6s -965.41582816 1792.65149233 -2758.06732050 -4871.67803371 2113.61071321 -0.03665597 -1926.40853787 960.99270970 2.00460266 82.000003319720 82.000003319720 164.000006639440 -95.143548558425 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 905 906 907 908 909 910 911 912 913 914 915 916 917 918 919 920 921 922 923 924 925 926 927 928 929 930 931 932 933 934 935 936 937 938 939 940 941 942 943 944 945 946 947 948 949 950 951 952 953 954 955 956 957 958 959 960 961 962 963 964 965 966 967 968 969 970 971 972 973 974 975 976 977 978 979 980 981 982 983 984 985 986 987 988 989 990 991 992 993 994 995 996 997 998 999 1000 1001 1002 1003 1004 1005 1006 1007 1008 1009 1010 1011 1012 1013 1014 1015 1016 1017 1018 1019 1020 1021 1022 1023 1024 1025 1026 1027 1028 1029 1030 1031 1032 1033 1034 1035 1036 1037 1038 1039 1040 1041 1042 1043 1044 1045 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -524.7692 -523.1582 -523.1084 -283.4712 -282.2144 -281.5590 -280.5817 -280.2972 -280.0044 -279.9868 -279.9016 -279.7909 -279.7527 -279.7502 -279.7466 -279.4934 -279.2743 -279.2658 -279.1616 -279.1468 -279.1416 -279.1172 -33.6650 -31.7507 -31.1656 -27.3495 -26.9723 -25.1653 -25.0547 -23.8761 -23.4194 -23.0207 -22.3721 -21.9153 -21.7549 -21.5347 -21.3054 -20.1367 -18.7416 -18.3182 -18.1636 -17.9593 -17.2819 -16.9267 -16.5139 -16.1662 -15.8226 -15.7346 -15.5761 -15.4480 -15.1681 -14.8251 -14.6206 -14.4675 -14.3610 -14.2351 -14.0456 -13.9068 -13.7495 -13.5359 -13.3495 -13.1999 -13.0126 -12.9314 -12.9042 -12.8478 -12.8423 -12.6218 -12.5150 -12.2925 -12.1876 -12.0414 -11.9396 -11.3466 -11.1373 -10.9702 -10.4303 -10.0487 -9.7785 -9.6277 -9.4582 -8.4224 0.6338 1.9710 2.4493 2.7949 3.1302 3.2869 3.5606 3.7408 3.9195 4.0084 4.3833 4.5527 4.6350 4.8574 4.8924 4.9313 5.0426 5.1842 5.3202 5.3919 5.4748 5.6212 5.6464 5.8973 5.9654 6.0739 6.1573 6.2195 6.2604 6.3215 6.4429 6.5717 6.6481 6.7370 6.8319 6.9195 6.9530 7.0671 7.1635 7.3007 7.4025 7.5214 7.6501 7.7681 7.9455 7.9856 8.0844 8.1512 8.3163 8.4142 8.6530 8.7203 8.8507 9.0598 9.1711 9.3044 9.6308 9.7565 9.8139 9.9809 10.0466 10.2674 10.3420 10.3962 10.6789 10.7552 10.9720 11.0503 11.1748 11.2962 11.3946 11.4373 11.6063 11.6463 11.8482 11.8842 11.9757 12.1345 12.1826 12.3987 12.5327 12.6049 12.7999 12.9044 13.0223 13.1998 13.2341 13.3540 13.4241 13.5901 13.6403 13.7295 13.7829 13.8349 13.9305 14.0250 14.1131 14.1976 14.3344 14.3824 14.4957 14.5539 14.5924 14.7573 14.9145 14.9837 15.0664 15.1465 15.2165 15.2588 15.3260 15.4058 15.4829 15.5555 15.5993 15.6139 15.7761 15.8778 15.9503 16.0613 16.1447 16.1829 16.2742 16.4441 16.5256 16.6589 16.9287 17.0364 17.0699 17.1029 17.2987 17.4483 17.6497 17.6979 17.8011 18.0194 18.0660 18.2525 18.4501 18.5647 18.6665 19.0270 19.0663 19.3874 19.4588 19.6677 19.7525 19.8790 19.9402 20.0575 20.3406 20.4149 20.7204 20.8530 20.9857 21.0335 21.2168 21.3711 21.6672 21.9412 22.1518 22.3720 22.6219 22.7277 22.9587 23.0657 23.1871 23.4808 23.5867 23.7903 24.2642 24.5023 24.5227 24.6591 24.7547 24.8872 25.1036 25.2651 25.5181 25.6837 25.7570 25.9632 26.1309 26.3081 26.4829 26.7573 26.8742 26.8889 27.1567 27.5735 27.6221 27.7170 27.8833 27.9694 28.0875 28.2945 28.3208 28.3702 28.5511 28.6337 28.7033 28.8397 29.0935 29.1936 29.2282 29.4448 29.5087 29.6641 29.7432 29.8266 29.8854 30.0281 30.1202 30.2293 30.4612 30.6474 30.7576 30.9856 31.0028 31.1370 31.3186 31.4599 31.5380 31.8034 31.9099 31.9687 32.0498 32.1267 32.3950 32.4168 32.5861 32.7247 32.7722 33.0674 33.1566 33.2188 33.3713 33.4502 33.6623 33.7750 34.1195 34.2063 34.4085 34.4905 34.6529 34.6861 34.9617 35.3221 35.4854 35.5768 35.7700 35.8495 35.9587 36.1833 36.3022 36.4190 36.6190 36.6566 36.8326 36.9359 37.1144 37.2237 37.5195 37.7484 37.8353 38.0416 38.1689 38.3084 38.4581 38.6045 38.7176 38.8197 39.0670 39.2712 39.3274 39.4475 39.5801 39.6586 39.7311 40.0960 40.3039 40.4887 40.6954 40.7238 40.9062 40.9413 41.0577 41.1573 41.3631 41.4854 41.6472 41.7065 41.9306 42.0031 42.2488 42.3704 42.4389 42.5524 42.5945 42.6998 42.7795 42.8809 43.0670 43.1365 43.3360 43.5019 43.5519 43.5890 43.6546 43.8413 44.0420 44.1251 44.2429 44.3459 44.4876 44.6660 44.9122 44.9278 45.0806 45.2195 45.3270 45.4885 45.7786 45.8441 45.8835 46.0023 46.2111 46.3720 46.4748 46.6236 46.8027 47.0310 47.3078 47.3382 47.6007 47.8133 47.9773 48.1239 48.3234 48.4277 48.6371 48.9765 49.1346 49.3381 49.4553 49.5945 49.9920 50.1735 50.4463 50.6948 50.8618 51.2464 51.4067 51.6095 51.8786 52.0333 52.3328 52.6676 52.9112 53.4570 53.8743 54.0150 54.3343 54.6220 54.7185 55.1065 55.1892 55.7674 56.1611 56.5272 56.6946 56.9510 57.0890 57.4079 57.6710 58.0669 58.1580 58.3360 58.5376 58.7249 59.0271 59.3632 59.4237 59.8360 60.1704 60.4025 60.5689 60.8536 61.1649 61.6199 61.7417 62.0904 62.2009 62.2371 62.3859 62.8377 62.9246 63.1395 63.4987 63.8434 64.2027 64.5343 64.7667 65.2845 65.5219 65.7865 66.2543 66.5706 67.1108 67.3356 67.4822 67.8740 68.1081 68.6176 68.8257 69.3835 69.7350 69.8900 70.1554 70.3931 70.7844 70.9109 71.1152 71.4167 71.6577 71.7440 71.8335 71.9676 72.2822 72.4038 72.8041 72.8803 73.3466 73.4567 73.4764 73.6758 73.8075 73.9454 74.3021 74.4234 74.6717 74.6792 74.8359 75.1046 75.3138 75.4297 75.8281 76.1164 76.2303 76.3707 76.3925 76.7064 77.1183 77.3120 77.3732 77.6716 77.8583 77.9357 78.0463 78.0837 78.2365 78.4206 78.7654 78.8137 79.0404 79.2000 79.3196 79.4672 79.5270 79.6148 79.7910 79.9588 80.0767 80.2496 80.3362 80.4183 80.4889 80.8274 80.9734 81.1606 81.1875 81.4246 81.5589 81.6266 81.7175 81.8912 81.9549 82.0409 82.1337 82.2265 82.4627 82.6032 82.9976 83.1298 83.2042 83.3941 83.5381 83.6122 83.7687 83.8129 84.1348 84.3621 84.3888 84.5734 84.6378 84.8770 84.9825 85.0314 85.1209 85.2215 85.3284 85.3850 85.5391 85.6713 85.8635 86.0514 86.1838 86.4404 86.7008 86.7350 86.7508 86.8820 87.1055 87.1406 87.3090 87.5549 87.7505 87.8019 87.9236 88.0340 88.1987 88.4043 88.5474 88.7554 88.8642 88.9720 89.3227 89.5513 89.6599 89.7025 89.9663 89.9827 90.0864 90.1749 90.4158 90.6382 90.7821 91.0655 91.2375 91.3555 91.4290 91.4963 91.6376 91.6971 91.9687 92.1492 92.1783 92.3945 92.6335 92.8124 93.0012 93.0985 93.2471 93.2831 93.4107 93.5914 93.7347 93.8369 93.9137 94.0824 94.4420 94.6754 94.7207 94.8926 95.0039 95.0907 95.1847 95.5082 95.8541 95.8709 96.0302 96.1657 96.2528 96.3239 96.6316 96.8533 96.9065 97.0215 97.1816 97.2362 97.3108 97.4643 97.6077 97.7806 98.0785 98.1187 98.2586 98.5097 98.7089 98.7975 98.8783 99.0504 99.1482 99.3066 99.4932 99.5748 99.7263 99.7581 99.9717 100.1309 100.2072 100.3933 100.4642 100.6907 100.8202 100.9176 101.0255 101.2126 101.3013 101.4753 101.6598 101.9173 102.1736 102.4005 102.5134 102.7211 102.8427 103.0490 103.1609 103.1982 103.3748 103.5283 103.9645 104.0014 104.1587 104.3513 104.5668 104.9135 105.0653 105.2181 105.2269 105.5382 105.6160 105.7942 105.9618 106.0721 106.3047 106.5252 106.5695 106.8172 107.0468 107.0963 107.4280 107.4675 107.9674 108.0217 108.3147 108.4073 108.4433 108.8027 108.8282 109.0099 109.1237 109.3379 109.3851 109.4885 109.6883 109.8363 109.9109 110.0839 110.1949 110.3556 110.5277 110.7955 110.9394 111.0060 111.1321 111.3298 111.5092 111.5564 111.6304 111.7847 112.1477 112.3325 112.4017 112.6495 112.7992 112.9171 113.0683 113.2997 113.3811 113.5595 113.6750 113.7418 113.7755 114.0371 114.1451 114.3689 114.5351 114.6709 114.8278 115.0722 115.1205 115.1662 115.2619 115.6668 115.8670 115.9529 116.0178 116.1239 116.3306 116.4227 116.5649 116.7228 116.9116 116.9347 117.0599 117.2941 117.3546 117.3850 117.7998 117.8848 118.0523 118.1269 118.1855 118.4382 118.7287 118.7384 118.8675 119.0014 119.0622 119.3808 119.5564 119.7191 119.8579 120.0470 120.1811 120.2172 120.4851 120.6382 120.8715 121.1934 121.4241 121.5218 121.6555 121.8253 122.1787 122.5242 122.7992 122.9032 123.0331 123.5372 123.6159 123.6947 124.0165 124.4008 124.6823 124.7542 124.9986 125.1634 125.3859 125.6586 125.8860 126.1584 126.3999 126.9195 127.0724 127.1777 127.8489 127.9448 128.0786 128.3548 128.6071 128.6277 129.0634 129.1476 129.2729 129.5998 129.7276 130.0412 130.2519 130.3055 130.3886 130.5311 130.5908 130.9392 131.0539 131.2310 131.5488 131.6515 131.8373 132.1340 132.3806 132.7501 133.0327 133.3662 133.5592 133.8181 134.1147 134.3807 134.4096 134.6352 134.7826 135.0032 135.1464 135.5203 135.7934 136.3311 136.6702 136.9413 137.3100 137.8810 137.9200 138.1171 138.5548 138.5743 138.7012 139.3518 139.5895 139.8348 139.9865 140.3798 140.8151 140.8920 141.2188 141.5258 141.6669 141.9276 142.1691 142.2220 142.6480 142.8645 142.9736 143.2004 143.5198 143.5776 143.8872 144.0494 144.3082 144.4315 144.4937 144.9720 145.1791 145.4299 145.5732 145.8775 145.9301 145.9969 146.1778 146.3962 146.6129 146.7820 147.0081 147.1300 147.3588 147.5684 147.8108 148.0212 148.1970 148.7813 148.8513 148.9868 149.1329 149.5462 149.5585 149.6597 149.7520 149.8254 149.9976 150.2305 150.3982 150.6775 150.8890 151.0543 151.2442 151.4241 151.4500 151.6800 151.8648 152.0986 152.3787 152.9032 153.0286 153.2649 153.5888 153.9734 154.1098 154.2979 154.9662 155.3307 155.7849 156.1219 156.8133 156.9743 157.3399 157.4557 157.6146 157.7495 157.8802 158.2421 158.3823 158.5397 158.7050 158.8821 159.3621 159.6444 159.8921 160.0448 160.3133 160.5464 160.7253 161.5900 162.0914 162.4329 164.0791 165.0605 167.8412 168.9500 171.4243 172.4551 173.1950 174.8458 176.2379 176.7590 177.6555 178.5684 179.9896 182.1113 182.4902 185.2525 185.6442 187.3172 188.5708 189.3114 193.3607 194.1674 195.0332 195.9019 196.5007 199.2906 205.2406 208.2437 614.9647 621.4004 625.9793 626.4715 632.2489 633.6744 637.5006 638.8418 640.1835 641.2640 641.7073 643.2603 645.0946 645.7814 645.8892 647.7442 649.4981 650.1563 651.6935 1199.0361 1201.7092 1213.9567 -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 42 43 44 45 46 47 O O O C C 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 H H H H H H H -0.298600 -0.494643 -0.485556 0.106578 0.023717 -0.083822 -0.286014 -0.261557 -0.296904 0.396247 -0.055442 0.266931 -0.255801 -0.219453 -0.135415 -0.037609 -0.092103 0.319266 -0.247796 -0.086763 -0.187894 -0.282646 0.120054 0.096752 0.100111 0.094728 0.100860 0.095087 0.093673 0.088386 0.122753 0.104473 0.088877 0.095557 0.098273 0.093615 0.088740 0.093257 0.103254 0.098893 0.118200 0.116695 0.103766 0.104449 0.094259 0.134258 0.133965 0.112344 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 O O O C C 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 H H H H H H H 8.2986 8.4946 8.4856 5.8934 5.9763 6.0838 6.2860 6.2616 6.2969 5.6038 6.0554 5.7331 6.2558 6.2195 6.1354 6.0376 6.0921 5.6807 6.2478 6.0868 6.1879 6.2826 0.8799 0.9032 0.8999 0.9053 0.8991 0.9049 0.9063 0.9116 0.8772 0.8955 0.9111 0.9044 0.9017 0.9064 0.9113 0.9067 0.8967 0.9011 0.8818 0.8833 0.8962 0.8956 0.9057 0.8657 0.8660 0.8877 8.0000 8.0000 8.0000 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 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.2986 -0.4946 -0.4856 0.1066 0.0237 -0.0838 -0.2860 -0.2616 -0.2969 0.3962 -0.0554 0.2669 -0.2558 -0.2195 -0.1354 -0.0376 -0.0921 0.3193 -0.2478 -0.0868 -0.1879 -0.2826 0.1201 0.0968 0.1001 0.0947 0.1009 0.0951 0.0937 0.0884 0.1228 0.1045 0.0889 0.0956 0.0983 0.0936 0.0887 0.0933 0.1033 0.0989 0.1182 0.1167 0.1038 0.1044 0.0943 0.1343 0.1340 0.1123 2.1233 1.9905 2.0096 3.7011 3.7469 3.8651 3.9063 3.9096 3.8517 4.0883 3.7852 3.7600 3.9394 3.9209 3.9243 3.7531 3.4515 4.0318 3.9322 3.8414 3.8268 3.9041 1.0022 1.0299 1.0015 1.0125 1.0005 1.0015 1.0019 1.0056 1.0245 1.0327 1.0136 0.9970 0.9963 0.9965 1.0088 0.9958 1.0273 1.0244 0.9989 1.0025 1.0052 1.0001 1.0169 1.0019 1.0036 1.0150 2.1233 1.9905 2.0096 3.7011 3.7469 3.8651 3.9063 3.9096 3.8517 4.0883 3.7852 3.7600 3.9394 3.9209 3.9243 3.7531 3.4515 4.0318 3.9322 3.8414 3.8268 3.9041 1.0022 1.0299 1.0015 1.0125 1.0005 1.0015 1.0019 1.0056 1.0245 1.0327 1.0136 0.9970 0.9963 0.9965 1.0088 0.9958 1.0273 1.0244 0.9989 1.0025 1.0052 1.0001 1.0169 1.0019 1.0036 1.0150 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 1.1566 0.8032 1.7998 1.9678 0.9140 0.8647 0.9389 0.9397 0.8791 0.9564 1.0190 1.0206 1.0390 0.9888 0.9952 0.9912 0.9945 0.9916 0.9854 1.8626 0.9728 0.9718 0.9599 0.9278 0.9815 0.9735 1.0033 0.9828 0.9829 0.9817 1.0013 0.9794 1.0173 0.9765 0.9753 1.6533 0.9566 1.0132 0.8899 0.9676 0.9800 0.9996 0.9531 0.9981 0.9982 1.8830 0.9879 0.9950 1.0037 0 9 0 11 1 9 2 17 3 4 3 5 3 6 3 7 4 5 4 8 4 22 5 9 5 23 6 24 6 25 6 26 7 27 7 28 7 29 8 10 8 30 10 12 10 13 11 14 11 15 11 31 12 32 12 33 12 34 13 35 13 36 13 37 14 17 14 38 14 39 15 16 15 18 16 17 16 19 18 40 18 41 18 42 19 20 19 43 19 44 20 21 20 45 21 46 21 47 -0.022763419 -965.438591582483 22.36747 -20.21820 2.14927 -3.98493 4.62960 0.64467 -6.30110 5.33519 -0.96591 2.44294 6.20945