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 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 H H 1 1 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 3 3 248.19139999999987 AuxInfo=1/0/N:20,10,11,9,15,19,5,12,6,4,8,13,18,16,7,3,14,17,2,1/E:(2,3)/CRV:1.2,6.2,8.3,12.3,14.3,17.3,18.3,19.1/rA:48nOO1CCCCCCCCCC3C3C3CC3C3CC2C2HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s6;s3;s3;s7;s7;s8;s12;s13;s14;s14;s1s2s16;s1;s18;s19;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;s20;/rC:4.4583,-3.4168,-.2279;4.3572,-2.0388,1.5258;-2.4945,.8801,-.57;-3.8598,.9915,-1.2532;-4.435,2.4011,-1.381;-4.6034,3.1236,-.05;-5.2311,4.5161,-.1468;-2.0826,-.5977,-.4858;-1.4296,1.7083,-1.277;-6.6619,4.4757,-.673;-5.1878,5.2078,1.2115;-.8515,-.8134,.3253;.2527,-1.4239,-.1177;1.4782,-1.6204,.652;1.5091,-1.1074,2.0561;2.4898,-2.2621,.0272;3.8277,-2.5252,.5542;5.7914,-3.7665,.1255;6.739,-2.7048,-.1886;7.5328,-1.8472,-.4631;-2.5868,1.2485,.4584;-3.7863,.5508,-2.254;-4.5755,.3701,-.7036;-3.8097,3.0055,-2.0461;-5.4031,2.3172,-1.8826;-3.6251,3.2239,.4311;-5.2086,2.5063,.626;-4.6288,5.1091,-.8463;-1.9514,-1.0072,-1.4923;-2.9041,-1.1567,-.0221;-.4546,1.6068,-.7971;-1.3159,1.3972,-2.3192;-1.675,2.7714,-1.2759;-6.7233,4.079,-1.6873;-7.1011,5.4752,-.6949;-7.2967,3.8532,-.0365;-5.772,4.657,1.9533;-4.1664,5.285,1.5902;-5.5951,6.2196,1.1603;-.8873,-.4298,1.3416;.2664,-1.7962,-1.1383;.6579,-1.4979,2.6161;1.4191,-.0191,2.0655;2.4132,-1.3725,2.5909;2.3151,-2.6265,-.9788;6.0233,-4.6542,-.4637;5.8651,-4.043,1.18;8.2346,-1.0824,-.7088; 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 1288 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 152 Dim 1012 ENuc 1410.6885051917 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 1.595e-05 Time for diagonalization 0.167 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.165 sec Total time needed 0.336 sec 8 8 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 1 1 248.19139999999987 AuxInfo=1/0/N:20,10,11,9,15,19,5,12,6,4,8,13,18,16,7,3,14,17,2,1/E:(2,3)/CRV:1.2,6.2,8.3,12.3,14.3,17.3,18.3,19.1/rA:48nOO1CCCCCCCCCC3C3C3CC3C3CC2C2HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s6;s3;s3;s7;s7;s8;s12;s13;s14;s14;s1s2s16;s1;s18;s19;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;s20;/rC:4.4583,-3.4168,-.2279;4.3572,-2.0388,1.5258;-2.4945,.8801,-.57;-3.8598,.9915,-1.2532;-4.435,2.4011,-1.381;-4.6034,3.1236,-.05;-5.2311,4.5161,-.1468;-2.0826,-.5977,-.4858;-1.4296,1.7083,-1.277;-6.6619,4.4757,-.673;-5.1878,5.2078,1.2115;-.8515,-.8134,.3253;.2527,-1.4239,-.1177;1.4782,-1.6204,.652;1.5091,-1.1074,2.0561;2.4898,-2.2621,.0272;3.8277,-2.5252,.5542;5.7914,-3.7665,.1255;6.739,-2.7048,-.1886;7.5328,-1.8472,-.4631;-2.5868,1.2485,.4584;-3.7863,.5508,-2.254;-4.5755,.3701,-.7036;-3.8097,3.0055,-2.0461;-5.4031,2.3172,-1.8826;-3.6251,3.2239,.4311;-5.2086,2.5063,.626;-4.6288,5.1091,-.8463;-1.9514,-1.0072,-1.4923;-2.9041,-1.1567,-.0221;-.4546,1.6068,-.7971;-1.3159,1.3972,-2.3192;-1.675,2.7714,-1.2759;-6.7233,4.079,-1.6873;-7.1011,5.4752,-.6949;-7.2967,3.8532,-.0365;-5.772,4.657,1.9533;-4.1664,5.285,1.5902;-5.5951,6.2196,1.1603;-.8873,-.4298,1.3416;.2664,-1.7962,-1.1383;.6579,-1.4979,2.6161;1.4191,-.0191,2.0655;2.4132,-1.3725,2.5909;2.3151,-2.6265,-.9788;6.0233,-4.6542,-.4637;5.8651,-4.043,1.18;8.2346,-1.0824,-.7088; 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" 248.19139999999987 AuxInfo=1/0/N:20,10,11,9,15,19,5,12,6,4,8,13,18,16,7,3,14,17,2,1/E:(2,3)/CRV:1.2,6.2,8.3,12.3,14.3,17.3,18.3,19.1/rA:48nOO1CCCCCCCCCC3C3C3CC3C3CC2C2HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s6;s3;s3;s7;s7;s8;s12;s13;s14;s14;s1s2s16;s1;s18;s19;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;s20;/rC:4.4583,-3.4168,-.2279;4.3572,-2.0388,1.5258;-2.4945,.8801,-.57;-3.8598,.9915,-1.2532;-4.435,2.4011,-1.381;-4.6034,3.1236,-.05;-5.2311,4.5161,-.1468;-2.0826,-.5977,-.4858;-1.4296,1.7083,-1.277;-6.6619,4.4757,-.673;-5.1878,5.2078,1.2115;-.8515,-.8134,.3253;.2527,-1.4239,-.1177;1.4782,-1.6204,.652;1.5091,-1.1074,2.0561;2.4898,-2.2621,.0272;3.8277,-2.5252,.5542;5.7914,-3.7665,.1255;6.739,-2.7048,-.1886;7.5328,-1.8472,-.4631;-2.5868,1.2485,.4584;-3.7863,.5508,-2.254;-4.5755,.3701,-.7036;-3.8097,3.0055,-2.0461;-5.4031,2.3172,-1.8826;-3.6251,3.2239,.4311;-5.2086,2.5063,.626;-4.6288,5.1091,-.8463;-1.9514,-1.0072,-1.4923;-2.9041,-1.1567,-.0221;-.4546,1.6068,-.7971;-1.3159,1.3972,-2.3192;-1.675,2.7714,-1.2759;-6.7233,4.079,-1.6873;-7.1011,5.4752,-.6949;-7.2967,3.8532,-.0365;-5.772,4.657,1.9533;-4.1664,5.285,1.5902;-5.5951,6.2196,1.1603;-.8873,-.4298,1.3416;.2664,-1.7962,-1.1383;.6579,-1.4979,2.6161;1.4191,-.0191,2.0655;2.4132,-1.3725,2.5909;2.3151,-2.6265,-.9788;6.0233,-4.6542,-.4637;5.8651,-4.043,1.18;8.2346,-1.0824,-.7088; 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 2911 GEPOL Volume 2186.3096 GEPOL Surface-area 1340.7762 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -853.24709893 1410.68850519 -2263.93560412 -3955.77231161 1691.83670749 -0.02230631 -1702.39705034 849.14995141 2.00482500 76.000093510808 76.000093510808 152.000187021616 -85.608057586884 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -524.7899 -523.0575 -283.3746 -281.8264 -280.6762 -280.0132 -279.8448 -279.7429 -279.7126 -279.5888 -279.4896 -279.4006 -279.3905 -279.3103 -279.1387 -279.0927 -279.0591 -278.9557 -278.9324 -278.9218 -33.6873 -31.0997 -26.1095 -25.5425 -25.0655 -24.8332 -24.0365 -23.2659 -22.8877 -22.1194 -21.6233 -21.4524 -21.2549 -20.0822 -19.3064 -18.4609 -18.1034 -17.6988 -17.4138 -17.3541 -16.5807 -16.4321 -16.2490 -15.6115 -15.4868 -15.3823 -14.8473 -14.7640 -14.6029 -14.4417 -14.1522 -13.9964 -13.8312 -13.5124 -13.2246 -13.0571 -13.0023 -12.8100 -12.7803 -12.6598 -12.3133 -12.0771 -11.9662 -11.8691 -11.4193 -11.3332 -11.2724 -11.0732 -10.9185 -10.8239 -10.7404 -10.5644 -10.4987 -10.3927 -10.0987 -8.6484 0.2437 2.5993 3.1315 3.1923 3.2614 3.5407 3.6783 3.7803 3.8760 4.1633 4.2220 4.4124 4.6417 4.6909 4.7371 4.8423 5.0376 5.1359 5.2189 5.3091 5.4381 5.5661 5.5823 5.8009 5.8584 5.9016 6.0185 6.0535 6.3143 6.3726 6.4611 6.6010 6.6444 6.8197 6.8719 6.9288 7.0254 7.0873 7.3318 7.4684 7.5200 7.6212 7.6871 7.8329 7.9711 7.9942 8.3110 8.3755 8.4167 8.4945 8.6595 8.8022 8.9542 9.0897 9.1809 9.2639 9.4222 9.5922 9.7260 9.8117 9.8887 10.0131 10.4300 10.5010 10.7369 10.9588 10.9927 11.0674 11.1812 11.4086 11.4997 11.7384 11.8604 11.8974 11.9515 12.1317 12.2024 12.3491 12.4319 12.5072 12.6420 12.8498 12.8645 12.9953 13.1003 13.2453 13.2935 13.4609 13.5929 13.6578 13.6976 13.7362 13.7551 13.9669 14.0258 14.1215 14.1962 14.3020 14.3751 14.5517 14.5889 14.6977 14.7371 14.7934 14.8833 15.0547 15.0863 15.1389 15.1966 15.2559 15.3538 15.4743 15.5372 15.6193 15.7843 15.8611 16.0288 16.0525 16.1808 16.2944 16.3224 16.5871 16.6355 16.8085 16.9805 17.0370 17.2385 17.4453 17.4895 17.8837 18.0176 18.1653 18.2367 18.3512 18.4742 18.5736 18.6858 18.9823 19.1402 19.1590 19.4326 19.5031 19.5556 19.7071 19.8649 20.0466 20.2923 20.3371 20.5804 20.9020 20.9613 21.0852 21.2159 21.4775 21.5557 21.7318 21.8554 22.0265 22.2360 22.3254 22.6150 22.7394 22.8369 23.1471 23.3513 23.4393 23.6869 24.0787 24.1436 24.3121 24.3935 24.4921 24.7376 24.9809 25.2861 25.3587 25.6547 25.8162 25.9809 26.0071 26.2122 26.3768 26.5658 26.7125 26.7595 26.7885 27.1600 27.2463 27.4999 27.6046 27.8498 27.9736 28.2993 28.4175 28.6193 28.6638 28.7977 28.8367 28.8602 29.1084 29.1881 29.3966 29.5276 29.6322 29.7285 29.8301 29.8590 29.9679 30.1320 30.3166 30.5657 30.6715 30.9356 31.0278 31.1018 31.2192 31.4679 31.6901 31.7748 31.8907 32.1555 32.3050 32.5159 32.5209 32.6580 32.9706 33.0624 33.1193 33.2125 33.5111 33.5447 33.7810 33.8933 33.9646 34.0935 34.2823 34.3055 34.4628 34.5709 34.6780 34.7742 35.0342 35.1692 35.5014 35.6433 35.8290 35.9639 36.0883 36.1752 36.3999 36.5398 36.6967 36.7870 36.9373 37.0467 37.2784 37.4655 37.6158 37.7804 37.8570 38.0516 38.2140 38.2767 38.3975 38.5151 38.5875 39.0899 39.1154 39.3856 39.4714 39.7189 39.7876 39.9238 40.1019 40.1974 40.2956 40.5191 40.8286 40.8993 41.0120 41.0474 41.2791 41.3665 41.5900 41.6221 41.7867 41.8722 42.0393 42.1686 42.2146 42.3942 42.4460 42.5324 42.6296 42.7309 42.8206 43.1384 43.2800 43.3210 43.5315 43.6611 43.8913 43.9398 43.9579 43.9918 44.2001 44.3978 44.4852 44.5691 44.7317 44.7845 44.9364 45.0108 45.2879 45.3364 45.4465 45.5170 45.6655 46.0129 46.0645 46.2148 46.5856 46.6037 46.8478 47.0362 47.3583 47.4787 47.5758 47.6201 47.8515 48.1711 48.1946 48.4206 48.5970 48.7017 48.7754 48.9725 49.3063 49.7492 49.9751 50.2963 50.4675 50.8107 51.3333 51.3866 51.5215 51.7757 51.9326 52.0159 52.4898 52.5412 52.7551 53.0113 53.2905 53.7190 53.7591 54.1707 54.4119 54.8144 54.9054 55.3340 55.7120 56.5698 57.0228 57.5063 57.6279 57.9561 58.1826 58.5968 59.0780 59.2931 59.4743 59.7019 60.1149 60.3119 60.4615 60.6431 60.8712 60.9853 61.3952 61.6977 61.8803 62.1513 62.7092 63.2312 63.3530 63.6004 63.9388 64.1315 64.4071 64.8070 65.2670 65.4032 65.7908 65.9414 66.1805 66.6101 67.0087 67.4169 67.8007 68.2465 68.8716 69.4282 69.6280 69.9632 70.2891 70.4299 70.6698 70.7810 70.9871 71.1217 71.3098 71.4678 71.5353 71.7306 71.9773 72.1784 72.2981 72.3674 72.5573 72.6425 72.9632 73.3630 73.5858 73.7390 74.1081 74.3175 74.4768 74.6692 74.7330 75.0295 75.1353 75.2301 75.5749 75.7628 75.8606 76.2401 76.5165 76.7069 76.9070 77.1927 77.3561 77.4603 77.7016 77.8594 78.1770 78.2528 78.4495 78.5062 78.6859 78.8628 78.9037 79.1799 79.2373 79.4383 79.5626 79.6851 79.7381 79.8692 79.9763 80.2558 80.3084 80.5000 80.7029 80.7716 80.8909 80.9310 81.1037 81.2828 81.3594 81.5705 81.6502 81.8851 82.0653 82.1033 82.1513 82.4081 82.4661 82.5602 82.7291 82.8027 83.0280 83.0848 83.3385 83.4494 83.5637 83.6691 83.7925 83.9252 83.9803 84.1136 84.1691 84.2235 84.4499 84.6648 84.8393 84.9051 85.0076 85.1313 85.2171 85.4235 85.4553 85.5382 85.7333 85.7988 85.9985 86.1496 86.3309 86.5146 86.6465 86.8165 86.9401 86.9769 87.2799 87.3004 87.6672 87.8407 88.0437 88.3181 88.4478 88.4942 88.6728 88.8512 88.9232 89.0035 89.1243 89.2289 89.4222 89.4785 89.7026 89.7459 89.9774 90.1285 90.1626 90.3292 90.4504 90.6901 90.8721 91.0362 91.1744 91.2551 91.3774 91.6378 91.9948 92.1110 92.2427 92.4301 92.5079 92.7366 92.9207 93.1538 93.2724 93.3340 93.4866 93.5539 93.6950 93.8784 93.9362 94.1869 94.3454 94.4209 94.5210 94.7545 94.8707 94.9574 95.1682 95.3616 95.5247 95.7221 95.8704 96.0270 96.0477 96.3808 96.6109 96.7243 96.8079 97.2108 97.3481 97.4664 97.6454 97.8196 97.8918 98.2201 98.3796 98.5792 98.7823 98.9590 99.0307 99.1081 99.4451 99.5752 99.6073 99.7932 99.9206 100.0092 100.2593 100.4625 100.6338 100.8337 100.9499 101.2048 101.3093 101.5328 101.8988 101.9939 102.0982 102.2595 102.3951 102.5198 102.7500 102.8401 102.8942 103.0158 103.2537 103.4730 103.6747 103.7553 103.8371 104.1017 104.2046 104.4735 104.6620 104.8246 105.0572 105.2049 105.3805 105.6956 105.7858 106.2236 106.3750 106.5949 106.7863 106.8700 107.1659 107.2218 107.5408 107.6330 107.9140 108.0386 108.1946 108.4011 108.4585 108.6107 108.7493 108.8246 109.1319 109.2360 109.5638 109.6036 109.7329 110.0523 110.1498 110.2439 110.5598 110.6011 110.6981 110.9099 111.0438 111.0555 111.4514 111.4671 111.5753 111.7744 112.0501 112.1246 112.1722 112.3301 112.6275 112.8672 113.0584 113.1863 113.3498 113.4439 113.5672 113.6547 114.0044 114.0595 114.2575 114.4137 114.4919 114.8033 114.8905 115.1300 115.2504 115.3001 115.4108 115.5429 115.5853 115.9545 116.0050 116.2077 116.3884 116.5164 116.6691 116.7348 116.9977 117.0583 117.1911 117.2704 117.5835 117.6723 117.8380 117.9445 118.0267 118.1568 118.2862 118.6328 118.7157 118.9947 119.0965 119.2381 119.4272 119.7221 119.9282 120.0237 120.0991 120.5182 120.6992 120.8030 120.8591 120.9789 121.1362 121.2839 121.4298 121.5097 121.9028 122.1240 122.2297 122.4222 122.5228 122.6095 122.8778 123.0141 123.2872 123.6530 123.7639 124.0047 124.2815 124.6272 124.6998 125.3632 125.4571 125.7981 126.0009 126.3588 126.6455 126.7661 126.8782 127.4144 127.6727 127.7773 127.9923 128.1011 128.2803 128.5502 129.0413 129.1263 129.2440 129.4110 129.4863 129.9708 130.0889 130.1079 130.3267 130.7889 130.9585 131.1012 131.3374 131.4593 131.7877 131.9501 132.1770 132.3782 132.5712 132.9416 133.0207 133.1236 133.5545 133.8684 133.9266 134.2846 134.3705 134.6088 134.8681 135.0356 135.1493 135.2979 135.5896 135.9319 136.1906 136.2559 136.4857 137.0572 137.3027 137.4962 137.8464 138.1544 138.6857 138.8699 139.1487 139.5188 139.9796 140.1015 140.4332 140.4706 140.7732 141.0294 141.3741 141.5126 141.6058 141.7282 142.1020 142.5423 142.5954 142.8732 142.9429 143.0001 143.1901 143.9592 144.1652 144.4038 144.4673 144.5670 144.7574 145.2184 145.6490 145.8106 145.9298 146.3646 146.7823 146.9080 147.0773 147.3174 147.5449 147.7331 148.0060 148.7504 148.8810 149.0579 149.2745 149.4024 149.4490 149.6088 149.7263 149.9141 150.0672 150.2486 150.3928 150.4530 150.8175 150.9479 151.0917 151.3103 151.6934 151.9195 152.4492 152.5487 152.6576 152.9147 153.1697 153.4109 153.6445 153.6640 153.8863 154.3009 154.4233 154.7415 154.8974 155.0821 155.3099 155.7167 155.8691 156.4047 156.4666 156.8460 157.1571 157.2168 157.2948 157.7699 158.0032 158.2439 158.4649 158.7041 159.0617 159.2326 159.5801 160.1300 160.2726 160.4239 160.6369 161.0116 161.1709 161.2731 161.8604 162.3675 163.4107 164.1394 164.9565 167.6914 168.1251 171.7243 172.4558 173.0877 177.0399 178.2140 179.2228 182.0992 185.7174 186.1387 188.0097 192.5474 192.9494 195.8956 198.5237 204.2941 206.2347 624.9593 629.7289 633.5621 634.2375 634.6625 636.5036 638.9616 639.7366 640.4346 641.5702 642.7782 643.4385 643.8846 646.0733 648.3058 648.3845 648.9799 651.2486 1198.3343 1208.2492 -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 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 H H -0.279387 -0.465340 0.095084 -0.204256 -0.140502 -0.158990 0.066617 -0.113910 -0.332580 -0.300758 -0.290072 -0.150813 -0.132661 0.015174 -0.261136 -0.179660 0.464140 0.030485 -0.421692 0.037821 0.048874 0.080679 0.077071 0.070291 0.082704 0.070118 0.070776 0.026934 0.079151 0.094411 0.098183 0.087161 0.094486 0.089065 0.089468 0.081658 0.080377 0.086565 0.089220 0.123889 0.111514 0.103268 0.109746 0.105764 0.118734 0.134561 0.136777 0.280991 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 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 H H 8.2794 8.4653 5.9049 6.2043 6.1405 6.1590 5.9334 6.1139 6.3326 6.3008 6.2901 6.1508 6.1327 5.9848 6.2611 6.1797 5.5359 5.9695 6.4217 5.9622 0.9511 0.9193 0.9229 0.9297 0.9173 0.9299 0.9292 0.9731 0.9208 0.9056 0.9018 0.9128 0.9055 0.9109 0.9105 0.9183 0.9196 0.9134 0.9108 0.8761 0.8885 0.8967 0.8903 0.8942 0.8813 0.8654 0.8632 0.7190 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 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 -0.2794 -0.4653 0.0951 -0.2043 -0.1405 -0.1590 0.0666 -0.1139 -0.3326 -0.3008 -0.2901 -0.1508 -0.1327 0.0152 -0.2611 -0.1797 0.4641 0.0305 -0.4217 0.0378 0.0489 0.0807 0.0771 0.0703 0.0827 0.0701 0.0708 0.0269 0.0792 0.0944 0.0982 0.0872 0.0945 0.0891 0.0895 0.0817 0.0804 0.0866 0.0892 0.1239 0.1115 0.1033 0.1097 0.1058 0.1187 0.1346 0.1368 0.2810 2.1243 2.0372 3.7260 3.9285 3.8824 3.8611 3.8276 3.9171 3.9546 3.9321 3.9260 3.8964 3.9108 3.7348 3.9317 3.7868 4.1607 3.9136 3.7171 3.6393 1.0195 1.0096 1.0086 1.0035 1.0124 1.0116 1.0117 1.0180 1.0181 1.0059 1.0036 1.0028 1.0007 1.0034 1.0046 1.0027 1.0032 1.0054 1.0053 1.0054 1.0237 0.9958 0.9959 1.0294 1.0303 0.9894 0.9999 0.9490 2.1243 2.0372 3.7260 3.9285 3.8824 3.8611 3.8276 3.9171 3.9546 3.9321 3.9260 3.8964 3.9108 3.7348 3.9317 3.7868 4.1607 3.9136 3.7171 3.6393 1.0195 1.0096 1.0086 1.0035 1.0124 1.0116 1.0117 1.0180 1.0181 1.0059 1.0036 1.0028 1.0007 1.0034 1.0046 1.0027 1.0032 1.0054 1.0053 1.0054 1.0237 0.9958 0.9959 1.0294 1.0303 0.9894 0.9999 0.9490 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 1.1605 0.9213 1.8691 0.9304 0.9140 0.9183 1.0117 0.9403 1.0057 1.0133 0.9099 1.0116 1.0109 0.9492 1.0100 0.9981 0.9404 0.9397 1.0122 0.9618 1.0091 0.9986 0.9952 0.9891 0.9971 0.9947 0.9995 0.9863 0.9860 0.9992 1.0012 1.8590 0.9656 1.0681 0.9692 0.9427 1.6832 0.9837 0.9824 0.9912 1.0886 0.9754 1.0539 0.9595 1.0327 2.7160 0.9521 0 16 0 17 1 16 2 3 2 7 2 8 2 20 3 4 3 21 3 22 4 5 4 23 4 24 5 6 5 25 5 26 6 9 6 10 6 27 7 11 7 28 7 29 8 30 8 31 8 32 9 33 9 34 9 35 10 36 10 37 10 38 11 12 11 39 12 13 12 40 13 14 13 15 14 41 14 42 14 43 15 16 15 44 17 18 17 45 17 46 18 19 19 47 -0.018750165 -853.265849093086 -49.06888 47.77348 -1.29540 31.55569 -31.60305 -0.04735 -2.87393 2.37393 -0.50000 1.38936 3.53146