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:4.0392,-1.2008,.7374;3.4504,-2.7228,-.7843;-3.9531,-.4631,-.2453;-3.1804,.6188,-1.0059;-2.6317,1.7594,-.1559;-1.8028,2.7386,-.9792;-1.1594,3.8687,-.1743;-3.0875,-1.1773,.8063;-5.2241,.0747,.4011;-.192,4.6598,-1.0469;-2.1989,4.799,.4414;-1.854,-1.7713,.2216;-.6089,-1.442,.5829;.6087,-1.9943,-.0046;.4471,-3.0188,-1.0813;1.7829,-1.5248,.4726;3.1333,-1.9042,.0554;5.4267,-1.4362,.4538;6.2419,-.5283,1.3395;-4.2503,-1.2166,-.9838;-3.8366,1.0338,-1.7781;-2.3503,.1497,-1.5447;-2.0044,1.3617,.6488;-3.4568,2.284,.333;-1.0122,2.1783,-1.491;-2.4245,3.1737,-1.7712;-.5835,3.4138,.6408;-3.6891,-1.9783,1.2499;-2.831,-.4924,1.6187;-5.0046,.7771,1.2074;-5.849,.5937,-.3281;-5.82,-.7338,.8283;.3064,5.448,-.4795;-.7146,5.1356,-1.8806;.5836,4.0174,-1.4685;-2.8155,5.2606,-.3344;-2.8678,4.2778,1.1274;-1.7231,5.604,1.0048;-2.0136,-2.5042,-.5643;-.4711,-.7009,1.3657;-.1201,-2.5992,-1.9139;-.1281,-3.8681,-.7089;1.3878,-3.3901,-1.4662;1.743,-.7754,1.2549;5.6283,-1.232,-.5998;5.6699,-2.4834,.6459;6.0686,-.7315,2.3963;7.3,-.6948,1.1388;6.0289,.5231,1.1462; 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 1419.6278777268 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 2.732e-05 Time for diagonalization 0.330 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.299 sec Total time needed 0.640 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:4.0392,-1.2008,.7374;3.4504,-2.7228,-.7843;-3.9531,-.4631,-.2453;-3.1804,.6188,-1.0059;-2.6317,1.7594,-.1559;-1.8028,2.7386,-.9792;-1.1594,3.8687,-.1743;-3.0875,-1.1773,.8063;-5.2241,.0747,.4011;-.192,4.6598,-1.0469;-2.1989,4.799,.4414;-1.854,-1.7713,.2216;-.6089,-1.442,.5829;.6087,-1.9943,-.0046;.4471,-3.0188,-1.0813;1.7829,-1.5248,.4726;3.1333,-1.9042,.0554;5.4267,-1.4362,.4538;6.2419,-.5283,1.3395;-4.2503,-1.2166,-.9838;-3.8366,1.0338,-1.7781;-2.3503,.1497,-1.5447;-2.0044,1.3617,.6488;-3.4568,2.284,.333;-1.0122,2.1783,-1.491;-2.4245,3.1737,-1.7712;-.5835,3.4138,.6408;-3.6891,-1.9783,1.2499;-2.831,-.4924,1.6187;-5.0046,.7771,1.2074;-5.849,.5937,-.3281;-5.82,-.7338,.8283;.3064,5.448,-.4795;-.7146,5.1356,-1.8806;.5836,4.0174,-1.4685;-2.8155,5.2606,-.3344;-2.8678,4.2778,1.1274;-1.7231,5.604,1.0048;-2.0136,-2.5042,-.5643;-.4711,-.7009,1.3657;-.1201,-2.5992,-1.9139;-.1281,-3.8681,-.7089;1.3878,-3.3901,-1.4662;1.743,-.7754,1.2549;5.6283,-1.232,-.5998;5.6699,-2.4834,.6459;6.0686,-.7315,2.3963;7.3,-.6948,1.1388;6.0289,.5231,1.1462; 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:4.0392,-1.2008,.7374;3.4504,-2.7228,-.7843;-3.9531,-.4631,-.2453;-3.1804,.6188,-1.0059;-2.6317,1.7594,-.1559;-1.8028,2.7386,-.9792;-1.1594,3.8687,-.1743;-3.0875,-1.1773,.8063;-5.2241,.0747,.4011;-.192,4.6598,-1.0469;-2.1989,4.799,.4414;-1.854,-1.7713,.2216;-.6089,-1.442,.5829;.6087,-1.9943,-.0046;.4471,-3.0188,-1.0813;1.7829,-1.5248,.4726;3.1333,-1.9042,.0554;5.4267,-1.4362,.4538;6.2419,-.5283,1.3395;-4.2503,-1.2166,-.9838;-3.8366,1.0338,-1.7781;-2.3503,.1497,-1.5447;-2.0044,1.3617,.6488;-3.4568,2.284,.333;-1.0122,2.1783,-1.491;-2.4245,3.1737,-1.7712;-.5835,3.4138,.6408;-3.6891,-1.9783,1.2499;-2.831,-.4924,1.6187;-5.0046,.7771,1.2074;-5.849,.5937,-.3281;-5.82,-.7338,.8283;.3064,5.448,-.4795;-.7146,5.1356,-1.8806;.5836,4.0174,-1.4685;-2.8155,5.2606,-.3344;-2.8678,4.2778,1.1274;-1.7231,5.604,1.0048;-2.0136,-2.5042,-.5643;-.4711,-.7009,1.3657;-.1201,-2.5992,-1.9139;-.1281,-3.8681,-.7089;1.3878,-3.3901,-1.4662;1.743,-.7754,1.2549;5.6283,-1.232,-.5998;5.6699,-2.4834,.6459;6.0686,-.7315,2.3963;7.3,-.6948,1.1388;6.0289,.5231,1.1462; 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 2989 GEPOL Volume 2099.4013 GEPOL Surface-area 1296.3640 Calculating surface distance matrix done! ( 0.2s) Performing Cholesky decomposition & store done! ( 0.6s) Overall time for CPCM initialization 0.8s -816.41597744 1419.62787773 -2236.04385517 -3924.57740635 1688.53355118 -0.02080538 -1628.87311736 812.45713992 2.00487267 74.000065398706 74.000065398706 148.000130797411 -82.316044218368 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 -524.5775 -522.9737 -283.3169 -280.9891 -280.6438 -279.7985 -279.6689 -279.5396 -279.4698 -279.3437 -279.3268 -279.2601 -279.2144 -279.0504 -279.0304 -279.0170 -278.9360 -278.8985 -278.8896 -33.4742 -30.9145 -26.0717 -25.4830 -25.0062 -24.4245 -23.8266 -23.1354 -22.4514 -21.6022 -21.4239 -21.1799 -20.6684 -19.4445 -19.1183 -18.2492 -17.8888 -17.5052 -17.3346 -16.5553 -16.3306 -15.8527 -15.5929 -15.5230 -15.2493 -14.7104 -14.4969 -14.4717 -14.1341 -14.0133 -13.9440 -13.8560 -13.4792 -13.2728 -13.0743 -12.7807 -12.7368 -12.6729 -12.5692 -12.3679 -12.2822 -12.1562 -12.1179 -11.9686 -11.6710 -11.4426 -11.1498 -11.1222 -10.9619 -10.8829 -10.7420 -10.6177 -10.3337 -10.2697 -8.6045 0.2694 3.1068 3.2492 3.4564 3.5824 3.7123 3.8004 4.2818 4.3694 4.5204 4.7044 4.7563 4.7765 4.9016 5.0596 5.2148 5.2794 5.3500 5.3670 5.4322 5.6486 5.7068 5.7311 5.7838 5.9427 5.9942 6.2114 6.2694 6.3810 6.5332 6.7085 6.7500 6.8135 6.9264 7.0145 7.1657 7.3113 7.3558 7.5411 7.6077 7.7045 7.8255 7.9607 8.0698 8.1073 8.3057 8.4002 8.5130 8.6345 8.6581 8.8248 8.9215 9.1095 9.2848 9.4485 9.5054 9.5846 9.6838 9.9652 10.1400 10.2501 10.5467 10.6880 10.8150 10.8829 10.9847 11.0976 11.1947 11.3240 11.4710 11.6514 11.7510 11.9644 12.1233 12.2302 12.3943 12.6132 12.6551 12.7767 12.9153 12.9496 13.1053 13.2819 13.3844 13.4941 13.5501 13.6390 13.6876 13.7912 13.8368 14.0515 14.0800 14.2098 14.2804 14.4443 14.4692 14.5269 14.6362 14.7303 14.8502 14.8887 15.0006 15.1151 15.1349 15.2136 15.2578 15.3938 15.4524 15.5292 15.5894 15.6462 15.7551 15.8033 15.9273 15.9744 16.0786 16.2467 16.2827 16.5828 16.6015 16.7515 16.9113 17.0055 17.0665 17.3349 17.4441 17.5711 17.7050 17.9962 18.0534 18.1394 18.2362 18.3541 18.5762 18.7751 18.9682 19.1277 19.2176 19.2438 19.3158 19.5933 19.6207 19.9548 20.0469 20.2303 20.5321 20.7343 20.9202 21.1027 21.1969 21.3969 21.5738 21.7815 22.0907 22.1985 22.4183 22.5763 22.8910 23.0508 23.1118 23.5255 23.7151 23.7510 24.1500 24.2533 24.4328 24.5846 24.7739 24.8360 24.9758 25.1390 25.3309 25.3647 25.6491 25.7626 25.9363 26.1321 26.2282 26.3335 26.3901 26.8533 27.0234 27.1867 27.4598 27.4676 27.6251 27.8179 27.9626 28.0016 28.2394 28.4148 28.4854 28.7075 28.7813 29.0999 29.1657 29.1904 29.3506 29.3836 29.4651 29.6907 29.8455 29.9365 30.0561 30.3395 30.3716 30.4569 30.5705 30.7810 30.9101 30.9954 31.2052 31.4981 31.5158 31.7527 31.8293 32.0132 32.1080 32.3342 32.4763 32.5455 32.6904 32.8496 32.9910 33.0106 33.3199 33.4953 33.5902 33.6944 34.0630 34.1267 34.1667 34.2849 34.5565 34.6856 34.7201 34.8818 34.9405 35.0623 35.2216 35.3617 35.4099 35.7193 35.7819 35.8183 35.9981 36.2609 36.5442 36.7596 36.8415 37.0783 37.2839 37.3623 37.7085 37.9068 37.9474 38.0423 38.0855 38.3594 38.5735 38.6644 38.9264 38.9707 39.1232 39.2828 39.6907 39.8521 40.0210 40.1312 40.2232 40.4096 40.5010 40.7854 40.8637 41.0243 41.1262 41.2137 41.4516 41.5607 41.6075 41.6881 41.8459 41.9683 42.0490 42.1004 42.2943 42.3559 42.4525 42.5423 42.7113 42.7642 42.8326 43.0491 43.0976 43.1390 43.3921 43.4609 43.6462 43.8461 43.9873 44.0958 44.1447 44.2603 44.4315 44.6228 44.7030 44.7873 44.8880 44.9919 45.2971 45.3964 45.5463 45.6962 45.7866 45.9226 46.0734 46.2147 46.2906 46.6229 46.7878 46.8496 46.9785 47.0446 47.3646 47.4485 47.7708 47.8014 47.9559 48.3067 48.4333 48.5166 48.7883 48.8799 49.3218 49.5763 49.9777 50.2689 50.3407 50.5090 50.9592 51.1693 51.4005 51.7787 51.8321 52.4302 52.7274 53.1851 53.3725 53.4543 53.9585 54.5780 54.6580 54.9804 55.3420 55.6491 56.2121 56.8364 56.9064 57.0692 57.3686 57.8653 57.9415 58.2453 58.3697 58.4899 59.0349 59.2208 59.7186 59.9229 60.1436 60.4734 60.5968 60.7724 61.0649 61.3969 61.5517 61.7209 61.8857 62.1593 62.7618 62.9275 63.2002 63.7137 63.9523 64.0857 64.5358 65.0377 65.2316 65.6765 65.8286 66.1462 66.2082 66.9511 67.6212 68.6404 68.8506 69.2473 69.3449 69.5648 70.2144 70.3930 70.5730 70.7399 71.2013 71.2307 71.3104 71.4048 71.5791 71.7329 71.8599 71.9511 71.9911 72.2096 72.3300 72.7404 72.9673 73.1333 73.2736 73.4267 73.7414 74.0352 74.2934 74.5210 74.7226 74.8420 75.1890 75.1998 75.6680 75.7749 76.0749 76.1776 76.6043 76.8536 76.8713 77.3593 77.6522 77.6893 77.7952 78.0357 78.1819 78.5335 78.5908 78.7573 78.8769 79.1823 79.2813 79.3491 79.4701 79.7035 79.7523 79.8423 79.9550 80.1229 80.4635 80.5014 80.7270 80.7841 80.9240 80.9964 81.1377 81.2928 81.4131 81.5307 81.6606 81.6964 81.9125 82.0021 82.3005 82.3724 82.7877 82.9041 82.9396 83.1297 83.2746 83.3616 83.5550 83.8080 83.9663 84.0691 84.1772 84.3035 84.3849 84.4895 84.5939 84.8526 85.0209 85.1026 85.2194 85.3161 85.4161 85.4911 85.7982 85.8337 85.9000 86.0527 86.3913 86.5402 86.7218 86.7963 86.8518 87.0244 87.1457 87.3717 87.4361 87.6893 87.9287 88.0022 88.2012 88.3612 88.5016 88.7171 88.8483 88.9324 89.0710 89.0885 89.2354 89.3859 89.5429 89.7405 89.8078 89.8829 90.0004 90.0732 90.2611 90.3030 90.6753 90.9405 91.1706 91.3218 91.4229 91.6023 91.8278 91.8972 91.9774 92.1975 92.3436 92.4265 92.5510 92.7682 92.8394 93.1093 93.2850 93.4827 93.5654 93.6374 93.7136 94.0575 94.2932 94.3892 94.5181 94.5913 94.6952 94.8682 95.0141 95.3118 95.4320 95.5972 95.7252 95.8198 95.9160 96.2375 96.6415 96.7719 96.8749 97.0461 97.3122 97.5276 97.6759 97.8703 97.9438 98.1150 98.2473 98.3763 98.4534 98.6382 98.9129 99.0358 99.1251 99.2211 99.3966 99.4337 99.7566 99.8252 100.1685 100.2215 100.4080 100.5878 100.7376 100.8259 101.1160 101.2805 101.4697 101.5426 101.7200 101.9050 102.1408 102.2206 102.4595 102.5054 102.6962 102.7934 103.0213 103.1707 103.3154 103.4209 103.8274 103.9330 104.0482 104.1809 104.3617 104.7434 104.8235 105.0275 105.1055 105.1938 105.5516 105.7212 105.9788 106.0927 106.2667 106.6037 106.7769 107.0213 107.1979 107.5078 107.5704 107.7318 107.7814 107.9142 108.0908 108.2880 108.5225 108.7347 108.8024 108.9325 109.0279 109.3594 109.4192 109.6051 109.7480 109.8278 109.9962 110.1544 110.2471 110.4315 110.5148 110.8219 110.9625 111.0485 111.2392 111.3756 111.4773 111.5626 111.6320 111.8460 111.9162 112.1278 112.3041 112.5412 112.5815 112.7594 113.0419 113.1659 113.1885 113.2941 113.4444 113.6267 113.6902 113.8748 113.8936 114.1462 114.3449 114.5413 114.6134 114.7348 114.7777 114.9269 115.0123 115.2548 115.4732 115.6816 115.8159 115.9719 116.0491 116.2098 116.2206 116.5011 116.6649 116.7313 116.8926 117.0018 117.0624 117.2636 117.3967 117.7026 117.7953 117.9641 118.1650 118.1792 118.4302 118.5895 118.6728 118.8750 119.2272 119.4523 119.5506 119.8184 119.9021 120.0667 120.1777 120.3703 120.6527 120.7293 120.9429 121.0258 121.2683 121.4309 121.5892 121.6088 121.9856 122.0402 122.0542 122.2878 122.3698 122.5331 122.7149 122.7973 123.0830 123.2331 123.6114 123.9668 124.0129 124.4153 124.8010 124.8973 125.0607 125.3741 125.7666 125.9993 126.1712 126.3130 126.8720 127.0865 127.1325 127.4912 127.5234 127.6443 127.8701 128.0070 128.0643 128.5176 128.8189 129.1085 129.2864 129.3489 129.6725 129.7381 130.2187 130.3591 130.4752 130.7101 131.1646 131.4203 131.4848 131.6299 131.8199 132.1060 132.5076 132.7718 133.0843 133.1466 133.2817 133.4082 133.6255 133.8022 133.8336 133.9846 134.2412 134.3887 134.5218 134.6641 134.9307 135.2338 135.3352 135.6752 136.0479 136.3609 136.7232 137.0261 137.1915 137.5522 137.7328 138.1010 138.1882 138.3102 138.4537 138.8610 139.1652 139.9528 140.1104 140.4146 140.7867 140.8929 141.3573 141.5367 141.9462 142.0021 142.3887 142.4201 142.7660 142.7944 143.2310 143.3847 143.5867 143.6396 143.8732 143.9856 144.6388 144.8180 145.1781 145.4068 145.5628 145.8760 146.1615 146.5023 146.7214 147.1987 147.3031 147.4958 147.6178 147.8256 147.9848 148.1768 148.2677 148.3832 148.5163 148.8708 148.9862 149.0484 149.2219 149.3673 149.5589 149.6973 149.9673 150.3606 150.5015 150.7658 150.8039 150.8918 151.3748 151.4868 151.7728 151.9823 152.2402 152.5695 152.8621 152.9245 153.0404 153.2331 153.2439 153.4979 153.8172 154.1246 154.1536 154.2592 154.6474 154.9385 155.0043 155.2434 155.3152 155.7509 156.1687 156.5881 156.8428 157.2195 157.3212 157.4135 157.4710 157.6322 157.8346 157.9117 158.0388 158.2490 158.5608 158.7829 159.1113 159.4343 159.5543 160.0306 160.4525 160.7878 160.9145 161.4261 161.9775 162.4181 162.5895 162.9357 164.3534 166.6071 168.0876 171.9790 172.1710 173.0348 175.9130 178.0143 178.2851 182.7609 186.1683 186.5688 187.6775 192.0283 193.4680 195.9087 199.0220 205.3175 206.8948 625.9206 630.2516 633.7901 634.5468 636.1500 637.5989 638.4242 640.4161 642.2720 642.8596 643.4397 644.0488 646.1197 646.5259 648.6509 648.7487 651.7616 1198.6257 1210.0347 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 -0.292529 -0.515814 0.090980 -0.164141 -0.166637 -0.157212 0.076326 -0.151396 -0.337144 -0.299075 -0.305710 -0.114236 -0.167865 0.018049 -0.263009 -0.176728 0.483898 0.039454 -0.254326 0.055334 0.087219 0.078503 0.065805 0.084304 0.069148 0.068123 0.026906 0.099518 0.084458 0.082797 0.095245 0.096909 0.089880 0.080154 0.088453 0.081792 0.089679 0.091662 0.129351 0.117735 0.106989 0.107370 0.106442 0.116885 0.095554 0.095694 0.088128 0.088731 0.088348 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 8.2925 8.5158 5.9090 6.1641 6.1666 6.1572 5.9237 6.1514 6.3371 6.2991 6.3057 6.1142 6.1679 5.9820 6.2630 6.1767 5.5161 5.9605 6.2543 0.9447 0.9128 0.9215 0.9342 0.9157 0.9309 0.9319 0.9731 0.9005 0.9155 0.9172 0.9048 0.9031 0.9101 0.9198 0.9115 0.9182 0.9103 0.9083 0.8706 0.8823 0.8930 0.8926 0.8936 0.8831 0.9044 0.9043 0.9119 0.9113 0.9117 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 -0.2925 -0.5158 0.0910 -0.1641 -0.1666 -0.1572 0.0763 -0.1514 -0.3371 -0.2991 -0.3057 -0.1142 -0.1679 0.0180 -0.2630 -0.1767 0.4839 0.0395 -0.2543 0.0553 0.0872 0.0785 0.0658 0.0843 0.0691 0.0681 0.0269 0.0995 0.0845 0.0828 0.0952 0.0969 0.0899 0.0802 0.0885 0.0818 0.0897 0.0917 0.1294 0.1177 0.1070 0.1074 0.1064 0.1169 0.0956 0.0957 0.0881 0.0887 0.0883 2.1157 1.9838 3.7772 3.8880 3.8723 3.8750 3.8108 3.9260 3.9524 3.9296 3.9276 3.8496 3.9062 3.7035 3.9185 3.7797 4.1369 3.8449 3.9707 1.0140 1.0082 1.0075 1.0070 1.0012 1.0130 1.0123 1.0181 1.0059 1.0045 0.9965 1.0025 1.0041 1.0049 1.0031 1.0048 1.0029 1.0025 1.0042 1.0009 1.0203 0.9960 0.9961 1.0358 1.0323 0.9959 0.9959 1.0031 1.0064 1.0031 2.1157 1.9838 3.7772 3.8880 3.8723 3.8750 3.8108 3.9260 3.9524 3.9296 3.9276 3.8496 3.9062 3.7035 3.9185 3.7797 4.1369 3.8449 3.9707 1.0140 1.0082 1.0075 1.0070 1.0012 1.0130 1.0123 1.0181 1.0059 1.0045 0.9965 1.0025 1.0041 1.0049 1.0031 1.0048 1.0029 1.0025 1.0042 1.0009 1.0203 0.9960 0.9961 1.0358 1.0323 0.9959 0.9959 1.0031 1.0064 1.0031 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 1.2013 0.8542 1.8114 0.9456 0.9083 0.9209 1.0160 0.9123 1.0060 1.0126 0.9164 1.0160 1.0038 0.9428 1.0145 1.0034 0.9371 0.9355 1.0157 0.9525 0.9902 1.0115 0.9916 1.0004 0.9992 1.0023 0.9867 0.9997 0.9864 0.9957 0.9994 1.8364 0.9743 1.0709 0.9723 0.9367 1.6631 0.9832 0.9833 0.9923 1.0983 0.9850 0.9758 0.9816 0.9818 0.9898 0.9875 0.9899 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 -0.019626914 -816.435604355278 -18.08666 17.12205 -0.96462 20.59589 -20.03356 0.56233 -0.61199 1.17037 0.55839 1.24840 3.17318