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:-.0611,1.5984,1.2492;.1151,.5379,-.7055;-4.069,1.7322,-1.2633;3.1487,1.1885,-.5379;3.0173,-.0636,.2692;2.0839,1.1278,.5384;2.7994,1.2176,-2.0056;4.3209,2.0831,-.2051;2.5265,-1.3404,-.2794;.6411,1.0417,.2578;2.925,-2.5633,.0917;-1.489,1.576,1.203;3.9522,-2.8657,1.1398;2.3255,-3.7807,-.5473;-2.1484,2.3643,.0749;-2.0936,.196,1.1241;-3.1282,.1575,.2694;-3.2368,1.4432,-.4285;-1.5924,-.9027,1.9831;-4.0594,-.977,.0027;-3.5709,-1.9911,-.9902;-2.3775,-2.0245,-1.5695;3.7564,-.1632,1.0558;2.3129,1.6767,1.4444;2.4813,2.2186,-2.3032;3.6884,.9716,-2.5899;2.0172,.5242,-2.299;4.1112,3.1211,-.4713;4.5678,2.056,.8572;5.2089,1.7716,-.7592;1.7727,-1.2864,-1.0556;-1.7619,2.0054,2.1699;4.4722,-1.9898,1.5253;4.7103,-3.5484,.7452;3.4954,-3.3784,1.9927;3.0878,-4.3738,-1.0601;1.5509,-3.5295,-1.2723;1.8799,-4.4381,.2046;-1.464,2.6112,-.7378;-2.5815,3.3036,.4219;-2.2807,-1.746,2.0102;-.6335,-1.2769,1.6141;-1.4241,-.5586,3.0054;-5.0178,-.5831,-.3492;-4.2941,-1.4977,.9368;-4.2916,-2.7677,-1.2295;-2.1253,-2.8123,-2.2682;-1.6109,-1.2851,-1.3767; 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 1872.1457234756 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 1.591e-05 Time for diagonalization 0.245 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.229 sec Total time needed 0.481 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:-.0611,1.5984,1.2492;.1151,.5379,-.7055;-4.069,1.7322,-1.2633;3.1487,1.1885,-.5379;3.0173,-.0636,.2692;2.0839,1.1278,.5384;2.7994,1.2176,-2.0056;4.3209,2.0831,-.2051;2.5265,-1.3404,-.2794;.6411,1.0417,.2578;2.925,-2.5633,.0917;-1.489,1.576,1.203;3.9522,-2.8657,1.1398;2.3255,-3.7807,-.5473;-2.1484,2.3643,.0749;-2.0936,.196,1.1241;-3.1282,.1575,.2694;-3.2368,1.4432,-.4285;-1.5924,-.9027,1.9831;-4.0594,-.977,.0027;-3.5709,-1.9911,-.9902;-2.3775,-2.0245,-1.5695;3.7564,-.1632,1.0558;2.3129,1.6767,1.4444;2.4813,2.2186,-2.3032;3.6884,.9716,-2.5899;2.0172,.5242,-2.299;4.1112,3.1211,-.4713;4.5678,2.056,.8572;5.2089,1.7716,-.7592;1.7727,-1.2864,-1.0556;-1.7619,2.0054,2.1699;4.4722,-1.9899,1.5253;4.7103,-3.5484,.7452;3.4954,-3.3784,1.9927;3.0878,-4.3738,-1.0601;1.5509,-3.5295,-1.2723;1.8799,-4.4381,.2046;-1.464,2.6112,-.7378;-2.5815,3.3036,.4219;-2.2807,-1.746,2.0102;-.6335,-1.2769,1.6141;-1.424,-.5586,3.0054;-5.0178,-.5831,-.3492;-4.2941,-1.4977,.9368;-4.2916,-2.7677,-1.2295;-2.1253,-2.8123,-2.2682;-1.6109,-1.2851,-1.3767; 0 1 wb97x-d3 def2-TZVPP def2/J RIJCOSX DEFGRID2 scfconv7 smallprint printgap noloewdin NOSOSCF MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "1-OCTANOL" 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:-.0611,1.5984,1.2492;.1151,.5379,-.7055;-4.069,1.7322,-1.2633;3.1487,1.1885,-.5379;3.0173,-.0636,.2692;2.0839,1.1278,.5384;2.7994,1.2176,-2.0056;4.3209,2.0831,-.2051;2.5265,-1.3404,-.2794;.6411,1.0417,.2578;2.925,-2.5633,.0917;-1.489,1.576,1.203;3.9522,-2.8657,1.1398;2.3255,-3.7807,-.5473;-2.1484,2.3643,.0749;-2.0936,.196,1.1241;-3.1282,.1575,.2694;-3.2368,1.4432,-.4285;-1.5924,-.9027,1.9831;-4.0594,-.977,.0027;-3.5709,-1.9911,-.9902;-2.3775,-2.0245,-1.5695;3.7564,-.1632,1.0558;2.3129,1.6767,1.4444;2.4813,2.2186,-2.3032;3.6884,.9716,-2.5899;2.0172,.5242,-2.299;4.1112,3.1211,-.4713;4.5678,2.056,.8572;5.2089,1.7716,-.7592;1.7727,-1.2864,-1.0556;-1.7619,2.0054,2.1699;4.4722,-1.9898,1.5253;4.7103,-3.5484,.7452;3.4954,-3.3784,1.9927;3.0878,-4.3738,-1.0601;1.5509,-3.5295,-1.2723;1.8799,-4.4381,.2046;-1.464,2.6112,-.7378;-2.5815,3.3036,.4219;-2.2807,-1.746,2.0102;-.6335,-1.2769,1.6141;-1.4241,-.5586,3.0054;-5.0178,-.5831,-.3492;-4.2941,-1.4977,.9368;-4.2916,-2.7677,-1.2295;-2.1253,-2.8123,-2.2682;-1.6109,-1.2851,-1.3767; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O C H 1.6280 1.8500 1.2000 Solvent: 1-OCTANOL Soln 1.4295 Soln25 1.4279 Sola 0.3700 Solb 0.4800 Solg 39.0100 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 2879 GEPOL Volume 2228.1423 GEPOL Surface-area 1310.1545 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -965.42409582 1872.14572348 -2837.56981930 -5031.29478191 2193.72496261 -0.02974046 -1926.40426031 960.98016449 2.00462437 82.000004170635 82.000004170635 164.000008341269 -95.140464536764 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 -524.7272 -523.0164 -523.0037 -283.3730 -282.0824 -281.6135 -280.5533 -280.2920 -280.0256 -280.0136 -279.7994 -279.7752 -279.7342 -279.7196 -279.7171 -279.5327 -279.2908 -279.2041 -279.2041 -279.1906 -279.1449 -279.1352 -33.6612 -31.6187 -31.1008 -27.3525 -26.8844 -25.1733 -24.9752 -23.8257 -23.4360 -23.0199 -22.3729 -21.9261 -21.7761 -21.5798 -21.2903 -20.1608 -18.8912 -18.2353 -18.1061 -17.4084 -17.2919 -16.7919 -16.5000 -16.3494 -15.7325 -15.6728 -15.6261 -15.3318 -15.2799 -14.7862 -14.7099 -14.4048 -14.3491 -14.2420 -14.0274 -13.8194 -13.7410 -13.5369 -13.3793 -13.1667 -13.0827 -12.9990 -12.9079 -12.8714 -12.7109 -12.5289 -12.3709 -12.3519 -12.2766 -12.0465 -11.6743 -11.3331 -11.1560 -11.0454 -10.4331 -10.0942 -9.6192 -9.4686 -9.3171 -8.4199 0.7196 1.9350 2.4396 2.7957 3.1263 3.3138 3.5424 3.6474 3.8598 4.1830 4.2278 4.3900 4.6880 4.7995 4.8681 4.9799 5.0473 5.1180 5.2105 5.3711 5.4356 5.5797 5.6356 5.7285 5.8919 5.9190 6.1913 6.2765 6.3403 6.3913 6.4595 6.6133 6.6338 6.7180 6.8119 6.9476 7.0161 7.1305 7.3165 7.3728 7.4576 7.6155 7.8602 7.9166 8.0022 8.0913 8.1208 8.2021 8.4606 8.5510 8.7878 8.8418 9.1166 9.1791 9.2410 9.3032 9.5723 9.7315 9.8665 10.0179 10.1181 10.2343 10.3205 10.4374 10.6696 10.8136 10.8374 11.1814 11.2868 11.3605 11.4840 11.6040 11.6163 11.6896 11.9313 12.0009 12.0900 12.2300 12.4042 12.4703 12.5920 12.7862 12.9244 13.0811 13.1836 13.2426 13.2860 13.3952 13.4913 13.5629 13.6141 13.7692 13.8281 13.9538 14.0017 14.1386 14.1902 14.3342 14.3720 14.4138 14.5512 14.6023 14.6847 14.7905 14.8841 14.9720 15.0119 15.1022 15.2234 15.2859 15.3487 15.4201 15.4576 15.4932 15.6795 15.7114 15.8914 15.9093 16.0941 16.1385 16.1988 16.3761 16.4829 16.5351 16.6263 16.9386 17.0263 17.1933 17.2404 17.2794 17.5374 17.6644 17.7662 17.9216 17.9861 18.2235 18.3542 18.4229 18.5047 18.6615 19.0601 19.3449 19.3842 19.4691 19.6611 19.9608 19.9792 20.1013 20.3402 20.4205 20.6832 20.7173 21.0436 21.0742 21.2482 21.4653 21.6545 21.7669 21.9137 22.2094 22.4124 22.4741 22.7162 22.7518 22.9187 23.0939 23.4191 23.6057 23.8194 24.0461 24.2005 24.4001 24.5812 24.6783 24.8507 24.8937 24.9710 25.1859 25.5591 25.7407 26.0507 26.1910 26.3758 26.5083 26.5533 26.7620 26.9920 27.1841 27.4328 27.5371 27.6668 27.7666 27.8302 27.9484 28.0852 28.1438 28.2294 28.4748 28.5490 28.6740 28.8762 29.0120 29.1076 29.3783 29.4211 29.6413 29.7222 29.9391 29.9929 30.0207 30.1489 30.2907 30.3622 30.5474 30.6674 30.8250 31.0130 31.1136 31.2454 31.4296 31.6229 31.6716 31.6759 31.8538 32.0901 32.2338 32.3306 32.3578 32.4197 32.5147 32.7199 32.7527 33.0328 33.0979 33.2254 33.3197 33.4440 33.5284 33.7705 33.8718 34.2826 34.3941 34.5287 34.5913 34.8608 35.0976 35.3438 35.4182 35.5658 35.6453 35.7419 35.8562 36.1359 36.3268 36.4198 36.6546 36.9474 37.0075 37.1078 37.1622 37.3662 37.5351 37.7111 37.9237 38.1036 38.2396 38.2614 38.4623 38.5702 38.6369 38.8310 38.9933 39.0874 39.3101 39.3454 39.7252 39.8997 40.0263 40.1038 40.3203 40.4372 40.5735 40.7041 41.0196 41.0737 41.2109 41.2849 41.3648 41.4436 41.6304 41.7556 41.9328 42.1339 42.3027 42.4638 42.5043 42.6246 42.6608 42.8062 42.9324 43.0756 43.1742 43.2703 43.3804 43.4762 43.4971 43.6443 43.8105 43.9194 44.1330 44.1583 44.3296 44.4695 44.5504 44.7123 44.8338 44.8935 45.1844 45.2756 45.5151 45.5312 45.7930 45.9285 46.0314 46.1750 46.4250 46.4741 46.6665 46.7497 46.9048 47.0574 47.1501 47.3076 47.5466 47.7208 48.0758 48.2492 48.3379 48.4852 48.7953 48.8964 49.2377 49.3428 49.5509 49.8067 50.0489 50.3258 50.5126 50.6713 50.9642 51.1174 51.3112 51.7637 51.9271 52.1249 52.4073 52.9054 52.9797 53.5384 53.7024 54.2085 54.4193 54.4494 54.6640 54.7774 55.0825 55.9211 56.1005 56.2232 56.5575 56.6827 57.0794 57.0933 57.1968 57.8300 58.0616 58.3636 58.5074 58.5336 59.0328 59.4403 59.5023 59.7683 60.0299 60.2400 60.4432 60.7672 61.0581 61.4890 61.8005 62.1932 62.4123 62.5355 62.6269 62.8918 62.9697 63.2827 63.3389 63.7334 64.3597 64.6070 64.9089 65.2234 65.2856 65.5853 66.1496 66.6215 66.8786 67.1879 67.5217 67.5995 68.0556 68.2995 68.7589 69.0571 69.3767 69.4509 70.1329 70.3404 70.7183 70.8914 71.1375 71.3080 71.5015 71.7320 71.8057 71.9810 72.3908 72.6608 72.7501 72.8901 73.0063 73.3982 73.6364 73.7600 73.9888 74.0526 74.2021 74.3528 74.4336 74.6964 74.7238 75.1331 75.2781 75.3394 75.8708 76.0331 76.0833 76.3266 76.6498 76.7723 76.9246 77.3522 77.4379 77.5523 77.7198 77.9503 78.1327 78.1675 78.3478 78.3580 78.6728 78.9345 79.0478 79.1604 79.2022 79.3024 79.4752 79.5129 79.8179 79.9197 79.9502 80.0584 80.1888 80.2799 80.3630 80.6761 80.8747 80.9385 81.1255 81.3147 81.5393 81.6984 81.8032 81.9425 82.0893 82.1209 82.2541 82.3545 82.5987 82.8226 82.9471 83.0587 83.1344 83.3447 83.4900 83.6221 83.7790 83.9313 84.0960 84.1428 84.3188 84.3941 84.5967 84.6437 84.8016 84.9557 85.1925 85.2897 85.3279 85.4633 85.5366 85.7361 85.8511 85.9380 86.0285 86.2621 86.3795 86.6112 86.7287 86.7911 86.8312 87.0830 87.3061 87.3627 87.5265 87.6128 87.8522 87.9972 88.2706 88.3889 88.4415 88.6759 88.7918 88.9534 89.0702 89.4627 89.5256 89.6391 89.8369 89.9609 90.0015 90.2507 90.4135 90.5990 90.8463 91.1341 91.1480 91.2459 91.4026 91.6031 91.6399 91.8050 91.8940 92.1192 92.1841 92.3450 92.4768 92.7611 92.8763 92.9249 93.2264 93.2688 93.5280 93.6741 93.7243 93.7928 94.1298 94.3002 94.3069 94.5802 94.8416 94.8921 95.0724 95.1432 95.2994 95.4631 95.7096 95.8202 96.0088 96.1746 96.2946 96.3648 96.4763 96.6590 96.7704 96.9484 97.0707 97.2298 97.3291 97.4668 97.6013 97.7236 97.9646 98.1756 98.2738 98.5299 98.7236 98.7711 98.9639 99.0452 99.1417 99.2275 99.4838 99.4986 99.8078 99.8286 99.9159 100.0650 100.1359 100.3020 100.4572 100.6186 100.6517 100.9001 100.9547 101.1019 101.3409 101.5720 101.7275 101.9785 102.0437 102.2654 102.4660 102.5869 102.8257 102.9086 103.0455 103.4224 103.6143 103.6954 103.8097 104.0080 104.0653 104.2719 104.4954 104.7260 104.9726 105.0704 105.2272 105.3507 105.5878 105.6756 105.7490 105.7845 105.9971 106.3615 106.6795 106.7490 107.1081 107.2380 107.3091 107.6026 107.6805 108.0204 108.1923 108.3050 108.4146 108.6623 108.8429 109.0442 109.1531 109.2673 109.3186 109.3812 109.5963 109.6516 109.8695 110.0206 110.2231 110.3869 110.6317 110.7047 110.8642 111.0530 111.1744 111.3866 111.4544 111.6292 111.6861 111.7410 111.9331 112.1620 112.3834 112.5296 112.5919 112.7448 112.9637 113.1646 113.2700 113.4751 113.5624 113.6861 113.8098 113.8536 114.0080 114.2030 114.3576 114.4407 114.6068 114.8289 115.1315 115.1759 115.2775 115.4342 115.6483 115.7931 116.0719 116.1540 116.2593 116.3492 116.4607 116.6222 116.6616 116.7931 116.8488 117.0134 117.1530 117.3208 117.4611 117.5182 117.8522 117.9385 118.0496 118.2214 118.4799 118.5891 118.7037 118.8118 119.1257 119.2091 119.4346 119.7249 119.7528 119.7945 120.0393 120.3687 120.5484 120.6861 120.8371 121.0900 121.1681 121.3715 121.7737 121.8782 122.1678 122.3829 122.4826 122.8370 122.9189 123.1191 123.4372 123.6979 123.7961 124.1718 124.3232 124.3971 124.8686 124.9903 125.3882 125.7016 125.8260 125.9858 126.3229 126.5919 127.1664 127.3151 127.8147 127.9676 128.1307 128.1445 128.6132 128.6725 128.8485 129.1097 129.2368 129.5899 129.7281 129.9002 130.0748 130.2963 130.3520 130.4584 130.6776 130.7308 130.7889 130.9721 131.3932 131.5355 131.6635 132.0536 132.2581 132.3437 132.5197 132.9735 133.3163 133.5317 133.8047 133.9568 134.2133 134.3097 134.4175 134.7309 134.8032 135.3254 135.9969 136.0685 136.4225 136.7959 137.4201 137.5687 137.8458 137.8728 138.0581 138.3109 138.8195 138.9651 139.0661 139.5031 139.8555 140.1823 140.6791 140.7545 140.9312 141.2379 141.3670 141.5421 141.6275 141.8742 142.0423 142.2645 142.6143 142.9034 143.2042 143.4414 143.9269 143.9962 144.1306 144.2496 144.7730 144.8125 144.9255 145.1891 145.5827 145.7682 145.9362 146.0206 146.0976 146.2422 146.4316 146.5708 146.7886 146.9607 147.1032 147.4209 147.5907 147.9010 148.1737 148.2775 148.6437 148.8264 148.9334 149.1292 149.2225 149.5168 149.6015 149.8568 150.0089 150.1192 150.5487 150.7826 150.8101 150.9132 151.1278 151.2565 151.4355 151.5097 151.8967 152.0672 152.3357 152.8182 153.2836 153.4708 153.5836 153.7545 153.9925 154.2413 154.9050 155.1421 155.6722 155.8027 156.2865 156.7917 156.9438 157.3631 157.5357 157.6311 157.7536 158.0417 158.2258 158.3623 158.5490 158.8013 159.2976 159.4598 159.6254 160.1331 160.3425 160.5844 160.7437 160.8906 161.4870 162.1712 162.7893 164.3594 165.0794 168.0439 168.9302 171.4529 172.9621 173.8755 175.2279 176.7217 177.2759 178.0672 180.2911 180.5334 182.3229 183.4082 185.5078 186.3311 187.4431 188.7635 189.5796 193.5307 193.9273 195.1140 196.2889 198.3733 200.6898 205.3145 208.6775 616.6837 621.6752 625.8332 627.3465 632.1262 633.0715 637.6344 638.5786 640.2226 641.0214 641.8511 643.3453 644.8689 645.6931 645.9362 647.6226 649.2475 649.9215 651.5701 1199.1168 1203.7901 1213.6984 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 -0.302573 -0.474191 -0.451895 0.102325 0.046391 -0.100003 -0.281950 -0.261935 -0.311278 0.395233 -0.047334 0.310991 -0.256248 -0.218387 -0.161451 -0.018687 -0.139811 0.294548 -0.256881 -0.092222 -0.183750 -0.279262 0.114860 0.092586 0.099889 0.095897 0.095757 0.093557 0.086266 0.095486 0.123851 0.118205 0.088403 0.094039 0.098477 0.094756 0.087713 0.091451 0.112263 0.106215 0.104727 0.112207 0.118388 0.090280 0.102041 0.131203 0.126437 0.113418 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 8.3026 8.4742 8.4519 5.8977 5.9536 6.1000 6.2820 6.2619 6.3113 5.6048 6.0473 5.6890 6.2562 6.2184 6.1615 6.0187 6.1398 5.7055 6.2569 6.0922 6.1837 6.2793 0.8851 0.9074 0.9001 0.9041 0.9042 0.9064 0.9137 0.9045 0.8761 0.8818 0.9116 0.9060 0.9015 0.9052 0.9123 0.9085 0.8877 0.8938 0.8953 0.8878 0.8816 0.9097 0.8980 0.8688 0.8736 0.8866 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 -0.3026 -0.4742 -0.4519 0.1023 0.0464 -0.1000 -0.2820 -0.2619 -0.3113 0.3952 -0.0473 0.3110 -0.2562 -0.2184 -0.1615 -0.0187 -0.1398 0.2945 -0.2569 -0.0922 -0.1837 -0.2793 0.1149 0.0926 0.0999 0.0959 0.0958 0.0936 0.0863 0.0955 0.1239 0.1182 0.0884 0.0940 0.0985 0.0948 0.0877 0.0915 0.1123 0.1062 0.1047 0.1122 0.1184 0.0903 0.1020 0.1312 0.1264 0.1134 2.1333 2.0184 2.0549 3.7271 3.7227 3.8610 3.9010 3.9039 3.8729 4.0845 3.7755 3.7362 3.9393 3.9227 3.8596 3.6728 3.4480 4.0646 3.9425 3.8463 3.8481 3.8943 1.0017 1.0317 0.9993 1.0011 1.0167 1.0026 1.0056 1.0018 1.0128 0.9915 1.0134 0.9973 0.9962 0.9971 1.0090 0.9961 1.0277 1.0239 1.0021 0.9970 1.0008 1.0192 0.9996 0.9999 1.0058 1.0205 2.1333 2.0184 2.0549 3.7271 3.7227 3.8610 3.9010 3.9039 3.8729 4.0845 3.7755 3.7362 3.9393 3.9227 3.8596 3.6728 3.4480 4.0646 3.9425 3.8463 3.8481 3.8943 1.0017 1.0317 0.9993 1.0011 1.0167 1.0026 1.0056 1.0018 1.0128 0.9915 1.0134 0.9973 0.9962 0.9971 1.0090 0.9961 1.0277 1.0239 1.0021 0.9970 1.0008 1.0192 0.9996 0.9999 1.0058 1.0205 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 1.1190 0.8624 1.8087 2.0210 0.9200 0.8923 0.9447 0.9337 0.8406 0.9570 1.0197 1.0139 1.0420 0.9888 0.9899 0.9942 0.9928 0.9865 0.9943 1.8595 0.9787 0.9705 0.9574 0.9160 0.9329 0.9617 1.0029 0.9838 0.9829 0.9830 1.0021 0.9794 0.9906 0.9823 0.9736 1.6324 0.9736 1.0244 0.9022 0.9944 0.9677 0.9766 0.9596 0.9945 0.9987 1.8907 0.9861 0.9969 0.9918 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 -0.024747167 -965.448842987473 19.73542 -17.84449 1.89093 -13.78125 13.28243 -0.49882 0.72179 1.69195 2.41374 3.10654 7.89620