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 48 O O 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 H H H H 1 1 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 3 3 3 3 236.1806999999999 AuxInfo=1/0/N:19,10,11,9,15,18,5,12,6,4,8,13,16,7,3,14,17,2,1/E:(2,3)/CRV:8.3,12.3,13.3,16.3,17.3,18.1/rA:49nOO1CCCCCCCCCC3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s6;s3;s3;s7;s7;s8;s12;s13;s14;s14;s1s2s16;s1;s18;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s13;s15;s15;s15;s16;s18;s18;s19;s19;s19;/rC:3.9407,-3.4642,1.2619;4.3724,-1.3358,.7262;-3.2569,-.1815,.4632;-3.0771,1.3322,.5846;-3.3489,2.114,-.6949;-3.3115,3.6213,-.4733;-3.6587,4.4591,-1.7048;-2.3808,-.8175,-.6345;-3.0215,-.8584,1.8076;-3.7777,5.9315,-1.3277;-2.6436,4.2803,-2.8284;-.9264,-.5356,-.4681;-.0265,-1.4433,-.0735;1.3985,-1.1889,.1229;1.8967,.1914,-.1634;2.1442,-2.2297,.5557;3.5807,-2.2501,.8371;5.3216,-3.7113,1.5635;6.1331,-4.0092,.3233;-4.2961,-.3687,.1697;-2.0654,1.5556,.9424;-3.7528,1.6906,1.3685;-4.3314,1.8323,-1.0904;-2.6209,1.834,-1.4613;-4.0111,3.8738,.3311;-2.3182,3.9139,-.1117;-4.6362,4.125,-2.0732;-2.7038,-.4437,-1.6103;-2.5542,-1.8966,-.6386;-3.1849,-1.936,1.7473;-2.0021,-.6985,2.1652;-3.6995,-.465,2.5671;-2.8288,6.3161,-.9453;-4.5312,6.0865,-.5533;-4.0576,6.5441,-2.1868;-1.6433,4.5739,-2.499;-2.5856,3.2483,-3.1762;-2.8992,4.8976,-3.6917;-.6082,.4822,-.6727;-.3637,-2.4565,.1276;1.6763,.4631,-1.197;2.9605,.3077,-.0024;1.3763,.9152,.4664;1.6372,-3.1732,.7224;5.3059,-4.577,2.2237;5.7439,-2.8763,2.1241;5.7246,-4.8595,-.223;6.1875,-3.1563,-.352;7.1515,-4.2632,.6186; 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 1261 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 148 Dim 1009 ENuc 1389.2350169852 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 2.200e-05 Time for diagonalization 0.336 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.301 sec Total time needed 0.649 sec 8 8 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 1 1 1 1 236.1806999999999 AuxInfo=1/0/N:19,10,11,9,15,18,5,12,6,4,8,13,16,7,3,14,17,2,1/E:(2,3)/CRV:8.3,12.3,13.3,16.3,17.3,18.1/rA:49nOO1CCCCCCCCCC3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s6;s3;s3;s7;s7;s8;s12;s13;s14;s14;s1s2s16;s1;s18;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s13;s15;s15;s15;s16;s18;s18;s19;s19;s19;/rC:3.9407,-3.4642,1.2619;4.3724,-1.3358,.7262;-3.2569,-.1815,.4632;-3.0771,1.3322,.5846;-3.3489,2.114,-.6949;-3.3115,3.6213,-.4733;-3.6587,4.4591,-1.7048;-2.3808,-.8175,-.6345;-3.0215,-.8584,1.8076;-3.7777,5.9315,-1.3277;-2.6436,4.2803,-2.8284;-.9264,-.5356,-.4681;-.0265,-1.4433,-.0735;1.3985,-1.1889,.1229;1.8967,.1914,-.1634;2.1442,-2.2297,.5557;3.5807,-2.2501,.8371;5.3216,-3.7113,1.5635;6.1331,-4.0092,.3233;-4.2961,-.3687,.1697;-2.0654,1.5556,.9424;-3.7528,1.6906,1.3685;-4.3314,1.8323,-1.0904;-2.6209,1.834,-1.4613;-4.0111,3.8738,.3311;-2.3182,3.9139,-.1117;-4.6362,4.125,-2.0732;-2.7038,-.4437,-1.6103;-2.5542,-1.8966,-.6386;-3.1849,-1.936,1.7473;-2.0021,-.6985,2.1652;-3.6995,-.465,2.5671;-2.8288,6.3161,-.9453;-4.5312,6.0865,-.5533;-4.0576,6.5441,-2.1868;-1.6433,4.5739,-2.499;-2.5856,3.2483,-3.1762;-2.8992,4.8976,-3.6917;-.6082,.4822,-.6727;-.3637,-2.4565,.1276;1.6763,.4631,-1.1971;2.9605,.3077,-.0024;1.3763,.9152,.4664;1.6372,-3.1732,.7224;5.3059,-4.577,2.2237;5.7439,-2.8763,2.1241;5.7246,-4.8595,-.223;6.1875,-3.1563,-.352;7.1515,-4.2632,.6186; 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" 236.1806999999999 AuxInfo=1/0/N:19,10,11,9,15,18,5,12,6,4,8,13,16,7,3,14,17,2,1/E:(2,3)/CRV:8.3,12.3,13.3,16.3,17.3,18.1/rA:49nOO1CCCCCCCCCC3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s6;s3;s3;s7;s7;s8;s12;s13;s14;s14;s1s2s16;s1;s18;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s13;s15;s15;s15;s16;s18;s18;s19;s19;s19;/rC:3.9407,-3.4642,1.2619;4.3724,-1.3358,.7262;-3.2569,-.1815,.4632;-3.0771,1.3322,.5846;-3.3489,2.114,-.6949;-3.3115,3.6213,-.4733;-3.6587,4.4591,-1.7048;-2.3808,-.8175,-.6345;-3.0215,-.8584,1.8076;-3.7777,5.9315,-1.3277;-2.6436,4.2803,-2.8284;-.9264,-.5356,-.4681;-.0265,-1.4433,-.0735;1.3985,-1.1889,.1229;1.8967,.1914,-.1634;2.1442,-2.2297,.5557;3.5807,-2.2501,.8371;5.3216,-3.7113,1.5635;6.1331,-4.0092,.3233;-4.2961,-.3687,.1697;-2.0654,1.5556,.9424;-3.7528,1.6906,1.3685;-4.3314,1.8323,-1.0904;-2.6209,1.834,-1.4613;-4.0111,3.8738,.3311;-2.3182,3.9139,-.1117;-4.6362,4.125,-2.0732;-2.7038,-.4437,-1.6103;-2.5542,-1.8966,-.6386;-3.1849,-1.936,1.7473;-2.0021,-.6985,2.1652;-3.6995,-.465,2.5671;-2.8288,6.3161,-.9453;-4.5312,6.0865,-.5533;-4.0576,6.5441,-2.1868;-1.6433,4.5739,-2.499;-2.5856,3.2483,-3.1762;-2.8992,4.8976,-3.6917;-.6082,.4822,-.6727;-.3637,-2.4565,.1276;1.6763,.4631,-1.197;2.9605,.3077,-.0024;1.3763,.9152,.4664;1.6372,-3.1732,.7224;5.3059,-4.577,2.2237;5.7439,-2.8763,2.1241;5.7246,-4.8595,-.223;6.1875,-3.1563,-.352;7.1515,-4.2632,.6186; 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 2988 GEPOL Volume 2127.0863 GEPOL Surface-area 1305.9898 Calculating surface distance matrix done! ( 0.2s) Performing Cholesky decomposition & store done! ( 0.7s) Overall time for CPCM initialization 0.9s -816.41499078 1389.23501699 -2205.65000777 -3863.72689033 1658.07688257 -0.02025135 -1628.86850191 812.45351113 2.00487595 74.000144585246 74.000144585246 148.000289170492 -82.315522134498 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -524.5564 -522.9739 -283.3323 -280.9727 -280.6470 -279.7764 -279.6727 -279.5532 -279.4800 -279.3498 -279.3303 -279.2711 -279.1956 -279.0739 -279.0530 -279.0365 -278.9181 -278.8995 -278.8934 -33.4449 -30.9213 -26.0730 -25.4862 -25.0167 -24.3592 -23.7993 -23.1270 -22.4594 -21.6549 -21.4272 -21.1584 -20.9045 -19.4565 -19.0641 -18.1355 -17.8755 -17.5670 -17.3243 -16.5505 -16.1141 -15.7662 -15.6985 -15.4104 -15.1422 -14.8761 -14.5915 -14.3799 -14.3255 -14.1329 -13.9670 -13.7209 -13.4886 -13.2226 -13.0927 -13.0355 -12.7705 -12.7181 -12.6024 -12.4491 -12.1996 -12.1048 -11.9221 -11.7120 -11.6685 -11.4577 -11.3892 -10.9767 -10.9174 -10.8691 -10.8098 -10.6529 -10.3547 -10.2767 -8.6213 0.2499 3.1157 3.2040 3.5200 3.6338 3.7974 3.8810 4.1485 4.3929 4.5455 4.5945 4.7238 4.8882 4.9941 5.0447 5.0520 5.2169 5.2870 5.3531 5.5061 5.5158 5.6662 5.7462 5.8978 6.0380 6.0609 6.1795 6.2720 6.3654 6.3768 6.4984 6.7065 6.7430 6.8761 7.0663 7.1471 7.3420 7.4444 7.5528 7.6647 7.8195 7.8740 7.9084 7.9908 8.0209 8.2045 8.4119 8.4751 8.6061 8.7494 8.8433 8.9646 9.0421 9.2172 9.3068 9.4937 9.6428 9.8385 10.0506 10.1071 10.4196 10.5667 10.7072 10.9283 10.9524 11.1508 11.1915 11.2746 11.3633 11.5325 11.5421 11.7496 11.9402 12.0864 12.1150 12.2494 12.4304 12.6412 12.6623 13.0283 13.1002 13.2217 13.2741 13.3955 13.4422 13.4797 13.6636 13.7772 13.8729 13.9218 14.0483 14.1121 14.1816 14.1992 14.3672 14.4965 14.5358 14.6674 14.7376 14.8685 14.9075 15.0038 15.0555 15.1068 15.2347 15.2727 15.3742 15.4066 15.5846 15.6528 15.7426 15.8095 15.8641 16.0736 16.1253 16.1982 16.2315 16.3958 16.4738 16.6110 16.6929 16.8348 16.9204 17.0250 17.2631 17.4346 17.5018 17.5944 17.7922 18.1024 18.1388 18.3025 18.4071 18.5871 18.7046 18.9215 19.2645 19.3402 19.3819 19.4740 19.6124 19.9045 20.0257 20.1881 20.2996 20.5720 20.8134 20.9056 21.2263 21.2909 21.5032 21.6008 21.7221 22.1768 22.2071 22.2502 22.3648 22.4527 22.7502 23.1635 23.4464 23.6426 23.8074 23.9283 24.1743 24.4659 24.5586 24.7266 24.8594 25.0311 25.3114 25.4284 25.5817 25.7266 25.9486 26.0693 26.3017 26.4433 26.6421 26.7201 27.0596 27.1287 27.3527 27.4064 27.6749 27.7069 27.7477 27.9545 28.1307 28.2787 28.3476 28.5222 28.6955 28.8969 29.0095 29.1444 29.2748 29.3063 29.5535 29.8128 29.8429 29.9342 30.0926 30.1732 30.3751 30.4217 30.5364 30.6123 30.8417 31.0574 31.1636 31.3395 31.4500 31.6789 31.7330 31.9730 32.1281 32.3537 32.3864 32.5311 32.6451 32.7578 32.8526 32.9668 33.1818 33.3942 33.4290 33.6688 33.7812 33.8170 33.9034 34.1285 34.3027 34.4079 34.5122 34.7970 34.8253 34.9289 35.1058 35.2582 35.3522 35.4684 35.6780 35.8414 35.8737 36.0038 36.1270 36.2705 36.7347 36.9261 37.1259 37.3776 37.5296 37.6335 37.8294 37.8903 37.9251 38.1427 38.2454 38.4473 38.9314 38.9826 39.1122 39.2949 39.3975 39.5082 39.7811 39.8663 40.0365 40.2558 40.4561 40.4860 40.6065 40.7322 40.8922 41.0546 41.3063 41.3141 41.3730 41.4628 41.6023 41.8967 41.9430 42.0441 42.2093 42.2817 42.4071 42.4813 42.5770 42.7353 42.7765 42.9401 43.0368 43.1507 43.2616 43.5610 43.6022 43.7070 43.8594 43.9116 44.1366 44.3046 44.4383 44.5639 44.6316 44.7273 44.8202 44.9794 45.1954 45.2588 45.4245 45.5555 45.6510 45.7468 45.7951 45.9491 46.2490 46.5931 46.6225 46.8141 46.8599 46.9421 47.1443 47.4046 47.5242 47.6314 47.9579 48.1270 48.2461 48.5729 48.7195 48.8600 48.9725 49.3332 49.5736 49.6488 49.8307 50.0673 50.5728 50.6526 51.0770 51.3937 51.6211 51.8139 52.0753 52.4065 52.6207 53.1439 53.2588 53.8604 54.4279 54.5299 54.8497 55.1479 55.4215 55.6820 56.3115 56.4861 56.8870 57.4586 57.8290 57.8889 58.3190 58.6022 59.0522 59.4058 59.5963 59.7725 60.0030 60.2096 60.4768 60.6995 60.8990 61.0207 61.2103 61.6109 61.7664 62.0023 62.4826 62.5173 63.1993 63.3748 63.7642 63.9442 64.0545 64.5244 64.7865 65.2085 65.6671 65.8430 65.9020 66.7099 66.8546 67.6961 68.5111 68.9545 69.0145 69.3696 69.6414 69.8935 70.2322 70.2973 70.4613 70.5335 70.9805 71.1929 71.3797 71.5176 71.7625 71.8863 72.0986 72.1236 72.3124 72.6614 72.8646 73.0079 73.1375 73.3532 73.5735 73.8976 74.0139 74.2329 74.4645 74.6007 74.8457 75.0832 75.3330 75.4280 75.5734 75.8017 76.0600 76.2516 76.8528 77.0101 77.2757 77.3841 77.5052 77.6910 77.9876 78.1701 78.3492 78.4128 78.7470 78.8904 79.1149 79.2620 79.4137 79.5690 79.6098 79.8103 79.9855 80.0855 80.1727 80.3725 80.6822 80.7968 80.8737 81.0357 81.1161 81.2152 81.3363 81.4625 81.5626 81.7400 81.8184 82.1774 82.2740 82.3311 82.6345 82.7146 82.7926 83.0474 83.1408 83.2791 83.4268 83.5002 83.6967 83.8710 83.9803 84.0869 84.3496 84.5523 84.5872 84.7680 85.0293 85.0672 85.1778 85.2015 85.3863 85.5676 85.7362 85.8142 85.9045 86.1951 86.2733 86.4393 86.4800 86.7377 86.8218 87.0145 87.0904 87.1739 87.3508 87.4494 87.7936 87.9222 88.1119 88.1926 88.2231 88.4429 88.5111 88.6869 88.7960 88.9892 89.0917 89.2008 89.3665 89.5775 89.6946 89.7510 89.9485 90.0723 90.1332 90.3047 90.4956 90.5495 90.8316 91.0772 91.1017 91.2245 91.5549 91.5866 91.9002 92.2026 92.2767 92.4149 92.4993 92.5169 92.8764 92.9402 93.0930 93.1670 93.3735 93.4790 93.6049 93.9065 93.9277 94.2434 94.3022 94.4933 94.5508 94.7205 94.8333 94.9523 95.1390 95.2593 95.5684 95.8667 96.0451 96.2886 96.3117 96.5839 96.8356 96.9849 97.0618 97.2237 97.3163 97.7797 97.8593 97.9461 98.0570 98.0772 98.5745 98.5801 98.7605 98.9305 99.0052 99.1837 99.2051 99.3667 99.5773 99.7054 99.7294 99.9399 100.0695 100.2204 100.3512 100.7555 100.8599 100.8771 101.2537 101.3491 101.4787 101.7275 101.9561 102.0169 102.2298 102.3312 102.4477 102.5695 102.6295 102.8050 103.3444 103.4215 103.6505 103.7538 103.9979 104.1320 104.2502 104.4134 104.6175 104.6840 105.0068 105.1268 105.2234 105.2832 105.6010 105.6893 106.0263 106.2675 106.4870 106.8301 106.9418 107.1803 107.3090 107.6071 107.7204 107.8961 108.0019 108.2936 108.4217 108.5161 108.6816 108.8253 109.0479 109.1621 109.2041 109.3433 109.4920 109.5755 109.8660 109.9588 110.0021 110.3237 110.4420 110.5595 110.7025 110.8028 110.9428 111.1460 111.2092 111.3139 111.4581 111.6217 111.8192 111.8777 112.1288 112.3981 112.4804 112.6508 112.7971 112.8730 112.9676 113.1015 113.1943 113.2608 113.5321 113.7233 113.9252 114.0327 114.0455 114.2681 114.3046 114.5328 114.6152 114.7594 114.9112 115.0980 115.1837 115.3048 115.5077 115.6341 115.7472 116.0611 116.2399 116.3595 116.4151 116.5489 116.7271 116.8433 117.0150 117.0909 117.2697 117.5127 117.6234 117.7923 117.8878 117.9007 118.1553 118.3327 118.6376 118.7529 118.9267 119.0627 119.1501 119.5273 119.5310 119.7679 120.0138 120.2057 120.4698 120.5915 120.7283 120.8787 121.0722 121.3529 121.4478 121.6473 121.7525 121.9007 122.2219 122.3641 122.4538 122.5109 122.6135 122.7032 122.9585 123.2699 123.4511 123.5476 123.8433 124.0233 124.2742 124.4389 124.6718 124.9318 125.3754 125.5402 125.7612 126.0619 126.6385 126.7961 127.0083 127.1175 127.2601 127.4775 127.7671 127.9827 128.0546 128.3312 128.5094 128.7783 128.8306 129.0343 129.3903 129.5479 129.6060 129.8571 130.1488 130.3638 130.6247 130.8041 131.0018 131.1684 131.5356 131.9246 132.1858 132.3567 132.5739 132.7124 133.0624 133.2636 133.6003 133.8219 133.9196 134.1182 134.3140 134.3479 134.4745 134.7541 134.8216 135.2633 135.4076 135.4724 135.7560 135.9430 136.2517 136.5633 136.9008 137.1878 137.4893 137.7288 138.0315 138.1866 138.4138 138.5714 138.7593 139.0795 139.5922 140.2157 140.4386 140.6371 140.8863 141.1887 141.5953 141.6739 141.9467 142.0470 142.4164 142.5049 142.7000 142.9440 143.0898 143.2787 143.3675 143.8586 144.0855 144.4567 144.7965 145.1556 145.5810 145.7857 145.9554 145.9814 146.4531 146.8017 147.0103 147.2507 147.4566 147.5870 147.8181 147.9017 148.2368 148.4852 148.5274 148.8269 148.9821 149.2333 149.3020 149.4233 149.5327 149.7550 149.8503 150.0887 150.1981 150.5357 150.6064 150.6510 150.8476 151.1193 151.3079 151.5127 152.0047 152.0939 152.2984 152.4866 152.7163 152.9365 153.0589 153.3562 153.3607 153.7036 153.7269 153.8659 154.2716 154.4486 154.6336 154.9921 155.0413 155.3794 155.7054 156.1860 156.5803 156.7094 156.8169 156.9649 157.0877 157.3357 157.5389 157.6897 158.1986 158.3885 158.4968 158.6651 158.9288 159.1680 159.3338 159.4111 159.7095 160.5253 160.7767 160.9576 161.4939 161.5841 162.2725 162.4400 162.8996 164.1607 164.8393 168.5446 172.1179 172.6872 172.9733 176.5442 178.0753 179.4350 182.3624 185.4615 186.4574 187.8164 192.8176 193.3813 195.8154 199.1271 204.6722 206.8499 625.8731 629.9596 633.8132 635.1996 636.5391 637.6767 637.9085 639.9206 641.9703 642.5623 643.3861 644.1898 646.1628 646.4935 648.2724 648.6583 651.6468 1198.7869 1209.6130 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 48 O O 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 H H H H -0.298434 -0.515828 0.112781 -0.197273 -0.117865 -0.161416 0.079953 -0.141081 -0.337499 -0.298803 -0.306350 -0.125049 -0.176050 0.025059 -0.266025 -0.180949 0.487721 0.038941 -0.255015 0.044488 0.074927 0.078419 0.069145 0.062348 0.069005 0.067088 0.024276 0.102079 0.092891 0.096272 0.084489 0.095624 0.080567 0.087677 0.089748 0.082383 0.089256 0.091855 0.129190 0.116267 0.107509 0.108025 0.106946 0.116098 0.108824 0.086802 0.088615 0.087006 0.095366 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 O O 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 H H H H 8.2984 8.5158 5.8872 6.1973 6.1179 6.1614 5.9200 6.1411 6.3375 6.2988 6.3064 6.1250 6.1760 5.9749 6.2660 6.1809 5.5123 5.9611 6.2550 0.9555 0.9251 0.9216 0.9309 0.9377 0.9310 0.9329 0.9757 0.8979 0.9071 0.9037 0.9155 0.9044 0.9194 0.9123 0.9103 0.9176 0.9107 0.9081 0.8708 0.8837 0.8925 0.8920 0.8931 0.8839 0.8912 0.9132 0.9114 0.9130 0.9046 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 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 1.0000 1.0000 1.0000 1.0000 -0.2984 -0.5158 0.1128 -0.1973 -0.1179 -0.1614 0.0800 -0.1411 -0.3375 -0.2988 -0.3064 -0.1250 -0.1760 0.0251 -0.2660 -0.1809 0.4877 0.0389 -0.2550 0.0445 0.0749 0.0784 0.0691 0.0623 0.0690 0.0671 0.0243 0.1021 0.0929 0.0963 0.0845 0.0956 0.0806 0.0877 0.0897 0.0824 0.0893 0.0919 0.1292 0.1163 0.1075 0.1080 0.1069 0.1161 0.1088 0.0868 0.0886 0.0870 0.0954 2.1140 1.9788 3.7651 3.8845 3.8613 3.8866 3.8101 3.9270 3.9590 3.9299 3.9278 3.8475 3.9096 3.6930 3.9197 3.7752 4.1451 3.8476 3.9167 1.0157 1.0020 1.0127 1.0120 1.0048 1.0124 1.0112 1.0190 1.0010 1.0130 1.0038 0.9985 1.0054 1.0029 1.0047 1.0049 1.0029 1.0026 1.0042 0.9901 1.0229 0.9958 1.0358 0.9960 1.0333 0.9956 1.0126 1.0041 1.0140 1.0070 2.1140 1.9788 3.7651 3.8845 3.8613 3.8866 3.8101 3.9270 3.9590 3.9299 3.9278 3.8475 3.9096 3.6930 3.9197 3.7752 4.1451 3.8476 3.9167 1.0157 1.0020 1.0127 1.0120 1.0048 1.0124 1.0112 1.0190 1.0010 1.0130 1.0038 0.9985 1.0054 1.0029 1.0047 1.0049 1.0029 1.0026 1.0042 0.9901 1.0229 0.9958 1.0358 0.9960 1.0333 0.9956 1.0126 1.0041 1.0140 1.0070 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 1.1960 0.8639 1.8128 0.9341 0.9171 0.9198 1.0114 0.9128 1.0083 1.0121 0.9194 1.0068 1.0162 0.9467 1.0141 1.0037 0.9373 0.9342 1.0140 0.9306 1.0065 1.0195 1.0033 0.9860 0.9996 0.9868 0.9997 1.0023 0.9868 0.9964 0.9991 1.8453 0.9695 1.0687 0.9743 0.9355 1.6632 0.9842 0.9922 0.9830 1.0981 0.9851 0.9553 0.9808 0.9961 0.9869 0.9911 0.9834 0 16 0 17 1 16 2 3 2 7 2 8 2 19 3 4 3 20 3 21 4 5 4 22 4 23 5 6 5 24 5 25 6 9 6 10 6 26 7 11 7 27 7 28 8 29 8 30 8 31 9 32 9 33 9 34 10 35 10 36 10 37 11 12 11 38 12 13 12 39 13 14 13 15 14 40 14 41 14 42 15 16 15 43 17 18 17 44 17 45 18 46 18 47 18 48 -0.019529897 -816.434520676788 -22.46801 21.20231 -1.26570 19.94502 -20.29325 -0.34823 -6.40018 6.23413 -0.16606 1.32319 3.36328