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:-.2546,-.0537,.9613;.6348,-1.9935,.2712;-4.7791,1.0411,1.0366;3.0929,-.9528,1.9623;3.3406,-.7682,.5074;2.044,-.2503,1.1081;3.8043,-.0604,2.95;2.8473,-2.3434,2.4932;4.3465,.1842,-.0291;.7707,-.8822,.733;4.2803,.7527,-1.236;-1.578,-.4473,.5933;3.1468,.5286,-2.1878;5.3516,1.677,-1.7264;-2.5951,.1225,1.5705;-1.9618,.1315,-.7468;-3.1564,.7436,-.6913;-3.6726,.6863,.6789;-1.1043,-.0674,-1.9385;-3.9591,1.3227,-1.8121;-4.8098,.2577,-2.4392;-6.1346,.2172,-2.3852;3.2041,-1.6699,-.0843;1.9834,.8206,1.2624;3.9234,.9597,2.5848;3.2483,-.0117,3.8877;4.7978,-.4532,3.1754;2.4244,-3.0186,1.7524;3.7935,-2.7766,2.8234;2.178,-2.3223,3.3551;5.2035,.4049,.6006;-1.6469,-1.5366,.553;2.4064,-.1796,-1.8193;3.5163,.1582,-3.1474;2.6332,1.47,-2.4005;5.8067,1.296,-2.6442;6.1432,1.8176,-.9909;4.939,2.6587,-1.9725;-2.1641,.9408,2.1532;-2.9898,-.6117,2.2722;-1.5195,.4057,-2.8256;-.1033,.3394,-1.7788;-.9817,-1.1327,-2.1453;-3.2927,1.7533,-2.5632;-4.5875,2.1336,-1.4397;-4.2703,-.5352,-2.9486;-6.6926,-.5819,-2.855;-6.7102,.9878,-1.8877; 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 1799.0067771400 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 1.842e-05 Time for diagonalization 0.249 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.225 sec Total time needed 0.485 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:-.2546,-.0537,.9613;.6348,-1.9935,.2712;-4.7791,1.0411,1.0366;3.0929,-.9528,1.9623;3.3406,-.7682,.5074;2.044,-.2503,1.1081;3.8043,-.0604,2.95;2.8473,-2.3434,2.4932;4.3465,.1842,-.0291;.7707,-.8822,.733;4.2803,.7527,-1.236;-1.578,-.4473,.5933;3.1468,.5286,-2.1878;5.3516,1.677,-1.7264;-2.5951,.1225,1.5705;-1.9618,.1315,-.7468;-3.1564,.7436,-.6913;-3.6726,.6863,.6789;-1.1043,-.0674,-1.9385;-3.9591,1.3227,-1.8121;-4.8098,.2577,-2.4392;-6.1346,.2172,-2.3852;3.2041,-1.6699,-.0843;1.9834,.8206,1.2624;3.9234,.9597,2.5848;3.2483,-.0117,3.8877;4.7978,-.4532,3.1754;2.4244,-3.0186,1.7524;3.7935,-2.7766,2.8234;2.178,-2.3223,3.3551;5.2035,.4049,.6006;-1.6469,-1.5366,.553;2.4064,-.1796,-1.8193;3.5163,.1582,-3.1474;2.6332,1.47,-2.4005;5.8067,1.296,-2.6442;6.1432,1.8176,-.9909;4.939,2.6587,-1.9725;-2.1641,.9408,2.1532;-2.9898,-.6117,2.2722;-1.5195,.4057,-2.8256;-.1033,.3394,-1.7788;-.9817,-1.1327,-2.1453;-3.2927,1.7533,-2.5632;-4.5875,2.1336,-1.4397;-4.2703,-.5352,-2.9486;-6.6926,-.5819,-2.855;-6.7102,.9878,-1.8877; 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:-.2546,-.0537,.9613;.6348,-1.9935,.2712;-4.7791,1.0411,1.0366;3.0929,-.9528,1.9623;3.3406,-.7682,.5074;2.044,-.2503,1.1081;3.8043,-.0604,2.95;2.8473,-2.3434,2.4932;4.3465,.1842,-.0291;.7707,-.8822,.733;4.2803,.7527,-1.236;-1.578,-.4473,.5933;3.1468,.5286,-2.1878;5.3516,1.677,-1.7264;-2.5951,.1225,1.5705;-1.9618,.1315,-.7468;-3.1564,.7436,-.6913;-3.6726,.6863,.6789;-1.1043,-.0674,-1.9385;-3.9591,1.3227,-1.8121;-4.8098,.2577,-2.4392;-6.1346,.2172,-2.3852;3.2041,-1.6699,-.0843;1.9834,.8206,1.2624;3.9234,.9597,2.5848;3.2483,-.0117,3.8877;4.7978,-.4532,3.1754;2.4244,-3.0186,1.7524;3.7935,-2.7766,2.8234;2.178,-2.3223,3.3551;5.2035,.4049,.6006;-1.6469,-1.5366,.553;2.4064,-.1796,-1.8193;3.5163,.1582,-3.1474;2.6332,1.47,-2.4005;5.8067,1.296,-2.6442;6.1432,1.8176,-.9909;4.939,2.6587,-1.9725;-2.1641,.9408,2.1532;-2.9898,-.6117,2.2722;-1.5195,.4057,-2.8256;-.1033,.3394,-1.7788;-.9817,-1.1327,-2.1453;-3.2927,1.7533,-2.5632;-4.5875,2.1336,-1.4397;-4.2703,-.5352,-2.9486;-6.6926,-.5819,-2.855;-6.7102,.9878,-1.8877; 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 2893 GEPOL Volume 2220.5627 GEPOL Surface-area 1342.4791 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -965.41714210 1799.00677714 -2764.42391924 -4884.03781323 2119.61389399 -0.03587134 -1926.42104226 961.00390016 2.00459232 81.999952252515 81.999952252515 163.999904505030 -95.141908437583 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 -524.7996 -523.1648 -523.1311 -283.4587 -282.2219 -281.5814 -280.5881 -280.2976 -279.9500 -279.9498 -279.8886 -279.7649 -279.7589 -279.7532 -279.7203 -279.4968 -279.2975 -279.2441 -279.1676 -279.1451 -279.1376 -279.1337 -33.6777 -31.7631 -31.1847 -27.3715 -26.9900 -25.1618 -25.0592 -23.9196 -23.4210 -23.0343 -22.3829 -21.8414 -21.7683 -21.5323 -21.2457 -20.0722 -18.7240 -18.2994 -18.0869 -17.9988 -17.1907 -17.1484 -16.5393 -16.2677 -15.8824 -15.6665 -15.4867 -15.3541 -15.1545 -15.1039 -14.5581 -14.4272 -14.3330 -14.2633 -14.0973 -13.9254 -13.7517 -13.5068 -13.4633 -13.2730 -13.1201 -12.9396 -12.8630 -12.7977 -12.7331 -12.5461 -12.3727 -12.3072 -12.2419 -12.0282 -11.9244 -11.4912 -11.0123 -10.7553 -10.4330 -10.1085 -9.9423 -9.5083 -9.3959 -8.6469 0.6148 1.8861 2.3501 2.8270 3.1783 3.4789 3.6386 3.7342 4.0314 4.1197 4.3194 4.4095 4.5699 4.7003 4.8513 4.9618 5.0386 5.1768 5.1996 5.3254 5.4747 5.5867 5.6423 5.7609 5.8231 5.8631 5.9483 6.2046 6.2497 6.2904 6.4488 6.4826 6.5461 6.6307 6.8075 6.9062 6.9675 7.0549 7.2262 7.2546 7.3612 7.4361 7.7306 7.8054 7.9379 8.0192 8.0962 8.2304 8.4101 8.5408 8.6960 8.9234 9.0693 9.2000 9.3176 9.3999 9.6489 9.8282 9.8761 10.0083 10.1072 10.2260 10.2927 10.4032 10.5887 10.7866 10.8260 10.9963 11.0851 11.1845 11.3602 11.3848 11.6058 11.7313 11.8214 11.8720 12.0021 12.3375 12.3465 12.3959 12.4887 12.7278 12.8229 12.9202 13.0596 13.1669 13.2270 13.2559 13.4434 13.5680 13.6622 13.7941 13.9018 13.9270 14.0782 14.1306 14.1913 14.2875 14.3382 14.4376 14.5822 14.6328 14.7253 14.8169 14.8920 14.9274 15.0616 15.0806 15.1748 15.2183 15.2695 15.4066 15.4636 15.6393 15.6795 15.7592 15.8517 15.8917 16.0762 16.1648 16.2404 16.3783 16.4673 16.6383 16.6712 16.8166 17.0473 17.0957 17.1298 17.3202 17.4769 17.5793 17.7289 17.8047 18.0267 18.1100 18.1809 18.3802 18.5183 18.5509 18.8912 19.0397 19.2315 19.3040 19.6209 19.6572 19.7706 19.9632 20.0628 20.1385 20.2694 20.4146 20.5977 20.6914 20.8851 21.0493 21.3014 21.5492 21.8755 22.0283 22.0812 22.2671 22.5246 22.7052 23.0042 23.1251 23.3283 23.5273 23.6444 23.8752 24.0934 24.2638 24.5558 24.6164 24.7185 24.9997 25.3130 25.4420 25.6791 25.8191 25.8845 25.9346 26.1487 26.4143 26.5888 26.7532 26.9684 27.0496 27.3198 27.4556 27.6550 27.7276 27.9511 28.0272 28.1278 28.1426 28.3317 28.4527 28.5679 28.5875 28.8021 28.9043 29.1591 29.1892 29.3165 29.3776 29.4705 29.6411 29.8394 29.9174 30.1386 30.2028 30.3069 30.5478 30.6139 30.6977 30.8352 31.0368 31.2132 31.2279 31.2821 31.4796 31.6373 31.9466 32.0221 32.0541 32.1548 32.3191 32.4292 32.6727 32.8034 32.8767 32.9326 33.1252 33.1834 33.3281 33.5059 33.5796 33.7579 33.8329 33.9611 34.1218 34.1738 34.4635 34.7085 34.9449 35.0567 35.1753 35.4601 35.4859 35.7798 35.9829 36.0212 36.1754 36.2799 36.4179 36.5069 36.6638 36.7614 37.0035 37.2115 37.3132 37.6102 37.8382 37.9836 38.0095 38.1279 38.3208 38.4431 38.5455 38.6329 38.8153 38.9857 39.1429 39.2667 39.3256 39.6222 39.6820 39.8412 40.1286 40.2464 40.3657 40.5271 40.6462 40.7895 40.9455 41.1603 41.5326 41.6464 41.7016 41.7631 41.8483 42.0079 42.2756 42.2828 42.4285 42.5058 42.6260 42.8132 42.8309 42.9038 43.0444 43.1644 43.1862 43.2782 43.4391 43.5394 43.6011 43.7213 43.9748 44.1476 44.3260 44.3380 44.4052 44.5280 44.8093 44.8204 44.8743 45.0394 45.2471 45.3641 45.4199 45.4958 45.5900 45.7534 45.8374 45.9835 46.0911 46.2370 46.2739 46.5747 46.8781 47.0913 47.4617 47.5692 47.7412 47.9578 48.0094 48.1944 48.3454 48.4497 48.5132 48.7073 48.9949 49.1361 49.3365 49.7079 49.9713 50.1922 50.5128 50.9885 51.2281 51.3698 51.7695 51.9462 52.0311 52.2430 52.3808 53.0700 53.4949 53.5894 53.7406 54.0617 54.4406 54.5016 54.9274 55.2020 55.4650 55.6344 55.9171 56.4923 56.6089 56.8667 57.3998 57.5095 57.7988 57.8916 58.4058 58.5254 58.8376 59.2814 59.3303 59.3876 59.8895 60.0638 60.3526 60.9355 60.9956 61.2359 61.3780 61.5361 61.6813 62.1488 62.2629 62.2984 62.7389 62.7982 62.9954 63.3432 63.9644 64.2203 64.3865 64.9870 65.2552 65.6218 66.2803 66.3977 66.9139 66.9685 67.3194 67.4981 67.7940 68.2513 68.4960 68.9095 69.2717 69.5112 69.9425 70.1716 70.2632 70.8403 71.0578 71.1114 71.2793 71.5045 71.6772 71.8963 72.0316 72.2021 72.4196 72.6772 72.7823 73.1902 73.2348 73.4829 73.7393 73.7943 73.9569 74.2570 74.4531 74.6917 74.8082 74.8686 75.1581 75.3614 75.4397 75.6746 75.7452 75.9758 76.1858 76.4645 76.6112 76.8107 76.9692 77.1047 77.3198 77.4917 77.8520 77.9232 78.0596 78.2378 78.4000 78.8035 79.0173 79.1060 79.1309 79.4355 79.4765 79.5968 79.7024 79.9218 80.0806 80.1746 80.2059 80.4374 80.5490 80.6427 80.8014 81.0000 81.1356 81.2442 81.4316 81.4968 81.5240 81.6988 81.8171 81.9185 82.1033 82.1458 82.1980 82.5268 82.5569 82.7080 83.0622 83.2510 83.5629 83.6479 83.8424 83.8996 84.0879 84.2394 84.4184 84.5169 84.7383 84.7815 84.9108 85.0002 85.1005 85.2060 85.2985 85.5065 85.6771 85.7637 85.9332 86.0518 86.1492 86.4156 86.6017 86.6277 86.7036 86.9473 87.0307 87.1510 87.2961 87.3771 87.4609 87.8252 87.8756 87.9699 88.1488 88.3207 88.5670 88.7160 88.8112 88.9630 89.1066 89.2654 89.4050 89.4402 89.7961 89.9571 90.2249 90.2906 90.5733 90.6436 90.9001 91.0610 91.1275 91.3204 91.4086 91.4658 91.5765 91.6920 91.8671 92.0787 92.2186 92.4292 92.4749 92.5629 92.8416 93.0908 93.0995 93.1743 93.2144 93.4374 93.4511 93.6922 93.7858 93.8818 94.3351 94.4233 94.5999 94.7174 94.7984 95.0490 95.2037 95.3340 95.4111 95.5127 95.6387 95.8871 95.9453 96.0815 96.3756 96.4979 96.8879 96.9013 96.9956 97.0872 97.1666 97.3428 97.4314 97.5108 97.8559 97.9284 98.0400 98.1993 98.3474 98.5662 98.5854 98.8341 98.8551 99.1328 99.1900 99.3778 99.4892 99.6093 99.7690 99.9918 100.1329 100.3060 100.4667 100.6377 100.7274 100.9004 101.1048 101.2304 101.2985 101.4117 101.5341 101.7481 102.1222 102.1401 102.4199 102.4795 102.6090 102.6359 102.9875 103.1560 103.4303 103.5433 103.7750 103.8584 104.1327 104.2622 104.4300 104.5613 104.6263 105.2232 105.2929 105.3675 105.5025 105.7765 105.8144 106.1646 106.2882 106.3638 106.5115 106.7362 106.8742 107.1624 107.2863 107.5535 107.5975 107.8643 108.0620 108.1563 108.3153 108.6067 108.7540 108.8292 108.9675 108.9957 109.1911 109.3911 109.4838 109.7674 109.8965 110.0134 110.1823 110.2156 110.4579 110.5319 110.5730 110.7766 110.9008 111.0556 111.3266 111.4246 111.6245 111.6860 111.9851 112.0915 112.1658 112.2094 112.3226 112.4455 112.7352 112.8042 113.0100 113.1364 113.2668 113.4463 113.5297 113.9144 113.9229 114.0916 114.2989 114.4792 114.6231 114.9901 115.0977 115.2774 115.3785 115.4809 115.5267 115.6735 116.0303 116.0646 116.1463 116.3678 116.4071 116.5569 116.7418 116.7496 117.0223 117.1654 117.2306 117.2984 117.4882 117.6854 117.8037 117.8428 117.8522 118.0822 118.2282 118.4456 118.5873 118.6825 118.7232 119.1238 119.3159 119.5627 119.7566 119.8983 120.1393 120.2495 120.3193 120.4294 120.8318 120.9858 121.1784 121.3025 121.6230 121.8546 121.9339 122.2199 122.4525 122.6051 122.9417 123.0782 123.2236 123.4693 123.6572 123.8276 123.9835 124.3099 124.4556 125.0707 125.1614 125.3169 125.4643 125.5960 126.1022 126.3896 126.5242 126.9159 127.0332 127.2241 127.5535 128.1187 128.1845 128.5359 128.9658 129.0745 129.2754 129.3994 129.5529 129.7001 129.8030 129.9288 130.2936 130.4429 130.5526 130.6477 130.7576 131.1114 131.3219 131.4553 131.7740 131.9887 132.1604 132.5476 132.5575 133.2086 133.3468 133.7044 133.7962 133.9498 134.0492 134.2809 134.3346 134.7680 135.0146 135.1025 135.3654 135.7067 136.2166 136.5007 136.8838 137.2029 137.8544 137.9217 138.4296 138.6236 138.8240 139.2129 139.3251 139.6694 139.8656 140.0404 140.5002 140.6409 140.9036 141.0927 141.4834 141.6238 141.8871 142.0960 142.2262 142.7274 142.8953 143.0371 143.3019 143.4546 143.6525 143.8849 143.9111 144.3320 144.4887 144.6461 144.6900 144.8528 145.2501 145.3699 145.5465 145.7282 145.8937 146.0854 146.1168 146.4834 146.8650 147.1435 147.1959 147.4572 147.5442 147.9773 148.2196 148.3743 148.5363 148.6135 149.0480 149.1573 149.4502 149.6170 149.6706 149.7962 150.1317 150.2582 150.3108 150.3682 150.5297 150.7106 151.0093 151.1621 151.4327 151.5605 151.7069 151.8472 152.1736 152.2840 152.4361 152.9175 153.0253 153.5186 153.7969 153.9737 154.3611 154.8213 155.0237 155.3868 156.0179 156.1616 156.5104 156.9382 157.0445 157.3023 157.6076 157.8362 157.8671 158.2889 158.5511 158.9822 159.1360 159.2178 159.4045 159.7545 159.8242 160.3621 160.4997 160.8337 161.2446 161.5530 161.9563 163.0860 164.9196 166.3906 168.5795 171.3979 172.2318 172.9508 174.7934 175.7373 176.7195 177.6581 178.1351 179.5144 182.1948 182.4763 185.2043 185.6969 187.0702 188.5505 189.0894 192.8363 194.3903 195.0512 195.7903 196.4167 198.8554 204.9767 208.0444 614.5646 621.6257 625.9809 627.7367 631.5634 633.5640 638.0051 639.2875 639.9455 640.5996 642.6410 643.0934 645.0988 645.5190 646.2932 648.1453 649.2588 650.7750 651.5914 1199.0221 1201.7207 1213.4666 -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 -0.293785 -0.499476 -0.486336 0.157488 -0.024924 -0.095251 -0.291361 -0.276682 -0.299857 0.388575 -0.004825 0.252994 -0.241366 -0.231885 -0.132518 -0.022471 -0.078574 0.306874 -0.252412 -0.100986 -0.181391 -0.287147 0.101400 0.091694 0.093276 0.098578 0.100793 0.090382 0.096689 0.101085 0.125666 0.105978 0.069956 0.102016 0.101444 0.096637 0.090324 0.095542 0.105160 0.097206 0.105620 0.110936 0.118901 0.113304 0.091606 0.144656 0.132118 0.114349 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 8.2938 8.4995 8.4863 5.8425 6.0249 6.0953 6.2914 6.2767 6.2999 5.6114 6.0048 5.7470 6.2414 6.2319 6.1325 6.0225 6.0786 5.6931 6.2524 6.1010 6.1814 6.2871 0.8986 0.9083 0.9067 0.9014 0.8992 0.9096 0.9033 0.8989 0.8743 0.8940 0.9300 0.8980 0.8986 0.9034 0.9097 0.9045 0.8948 0.9028 0.8944 0.8891 0.8811 0.8867 0.9084 0.8553 0.8679 0.8857 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 -0.2938 -0.4995 -0.4863 0.1575 -0.0249 -0.0953 -0.2914 -0.2767 -0.2999 0.3886 -0.0048 0.2530 -0.2414 -0.2319 -0.1325 -0.0225 -0.0786 0.3069 -0.2524 -0.1010 -0.1814 -0.2871 0.1014 0.0917 0.0933 0.0986 0.1008 0.0904 0.0967 0.1011 0.1257 0.1060 0.0700 0.1020 0.1014 0.0966 0.0903 0.0955 0.1052 0.0972 0.1056 0.1109 0.1189 0.1133 0.0916 0.1447 0.1321 0.1143 2.1234 1.9928 2.0038 3.6984 3.8203 3.8153 3.9122 3.8904 3.8926 4.1487 3.6944 3.7716 3.9442 3.9295 3.9269 3.7369 3.4690 4.0458 3.9343 3.8635 3.7858 3.9549 1.0269 1.0343 1.0012 1.0027 0.9987 1.0179 1.0008 0.9991 1.0028 1.0304 1.0146 1.0006 0.9965 0.9957 1.0061 0.9961 1.0263 1.0259 1.0060 1.0012 1.0014 1.0034 1.0236 0.9988 1.0024 1.0127 2.1234 1.9928 2.0038 3.6984 3.8203 3.8153 3.9122 3.8904 3.8926 4.1487 3.6944 3.7716 3.9442 3.9295 3.9269 3.7369 3.4690 4.0458 3.9343 3.8635 3.7858 3.9549 1.0269 1.0343 1.0012 1.0027 0.9987 1.0179 1.0008 0.9991 1.0028 1.0304 1.0146 1.0006 0.9965 0.9957 1.0061 0.9961 1.0263 1.0259 1.0060 1.0012 1.0014 1.0034 1.0236 0.9988 1.0024 1.0127 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 1.1622 0.8087 1.8195 1.9461 0.9530 0.8510 0.9223 0.9457 0.8917 0.9653 1.0083 1.0322 1.0231 0.9939 0.9897 0.9967 0.9863 0.9900 0.9948 1.8520 0.9963 0.9603 0.9616 0.9300 0.9813 0.9774 1.0025 0.9854 0.9824 0.9812 0.9996 0.9808 1.0181 0.9742 0.9794 1.6494 0.9476 1.0153 0.9016 1.0032 0.9697 0.9785 0.9141 1.0117 1.0117 1.9046 0.9747 0.9978 1.0023 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 -0.023239141 -965.440381241410 19.88704 -17.59009 2.29695 1.58671 -1.18557 0.40114 -6.44895 5.73941 -0.70954 2.43728 6.19508