Orca 5.0.2 RELEASE 1 2 3 4 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s3p2d1f 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 O O O O N N 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 1 1 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 296.1928999999998 AuxInfo=1/0/N:23,15,16,10,11,22,21,12,20,17,14,8,18,9,13,19,7,6,5,3,2,4,1/E:(2,3)(4,5)/CRV:1.2,6.2,8.3,11.3,13.3,15.3,16.3,20.1,21.1,22.1/rA:45nOO1O1O1NNCCCCCC3C3C3CCCC3C3CCC2C2HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7s8;s7;s7;s8;s1s2s9;s12;s14;s14;s1s5;s3s5;s4s5s6;s6s18;s6;s21;s22;s8;s9;s10;s10;s10;s11;s11;s11;s12;s15;s15;s15;s16;s16;s16;s17;s17;s20;s20;s21;s21;s23;/rC:.2417,1.3426,.5562;-.4954,3.4144,.9119;2.904,.0348,2.3949;2.1781,.73,-2.0454;2.4274,.7231,.2541;3.521,-.7822,-.9361;-2.6392,1.0657,-.6544;-2.439,.2314,.5756;-2.0921,1.6971,.6191;-4.0363,1.4878,-1.0342;-1.7488,.821,-1.8471;-3.587,-.2585,1.3807;-.7272,2.2417,.7115;-4.1514,-1.4612,1.2435;-5.3101,-1.8791,2.0959;-3.6981,-2.4774,.2414;1.5799,1.8314,.533;2.9931,-.0947,1.1987;2.6622,.2516,-1.0428;3.7324,-1.1615,.4404;3.8192,-1.6719,-2.0327;2.9569,-2.8513,-2.0467;2.2547,-3.8257,-2.0353;-1.5919,-.4455,.5159;-2.8042,2.3378,1.129;-4.0077,2.379,-1.664;-4.5344,.6987,-1.6012;-4.6557,1.7148,-.1671;-1.5858,1.7399,-2.4137;-.7767,.4076,-1.5864;-2.2321,.1066,-2.5165;-3.995,.4227,2.1221;-5.6011,-1.103,2.8033;-6.1805,-2.1195,1.4802;-5.0752,-2.7834,2.6633;-2.8647,-2.1387,-.3721;-3.3975,-3.4042,.7365;-4.5187,-2.7419,-.4304;1.7048,2.5879,-.2402;1.8563,2.2564,1.4968;4.7899,-1.1711,.7109;3.3082,-2.1434,.6702;4.8629,-1.9822,-1.9619;3.7236,-1.1225,-2.9691;1.6445,-4.7016,-2.0386; 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 1369 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 170 Dim 1021 ENuc 1953.4246312835 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 1.553e-05 Time for diagonalization 0.267 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.292 sec Total time needed 0.571 sec 8 8 8 8 7 7 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 1 296.1928999999998 AuxInfo=1/0/N:23,15,16,10,11,22,21,12,20,17,14,8,18,9,13,19,7,6,5,3,2,4,1/E:(2,3)(4,5)/CRV:1.2,6.2,8.3,11.3,13.3,15.3,16.3,20.1,21.1,22.1/rA:45nOO1O1O1NNCCCCCC3C3C3CCCC3C3CCC2C2HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7s8;s7;s7;s8;s1s2s9;s12;s14;s14;s1s5;s3s5;s4s5s6;s6s18;s6;s21;s22;s8;s9;s10;s10;s10;s11;s11;s11;s12;s15;s15;s15;s16;s16;s16;s17;s17;s20;s20;s21;s21;s23;/rC:.2417,1.3426,.5562;-.4954,3.4144,.9119;2.904,.0348,2.3949;2.1781,.73,-2.0454;2.4274,.7231,.2541;3.5211,-.7822,-.9361;-2.6392,1.0657,-.6544;-2.439,.2314,.5756;-2.0921,1.6971,.6191;-4.0363,1.4878,-1.0342;-1.7488,.821,-1.8471;-3.587,-.2585,1.3807;-.7272,2.2417,.7115;-4.1514,-1.4612,1.2435;-5.3101,-1.8791,2.0959;-3.6981,-2.4774,.2414;1.5799,1.8314,.533;2.9931,-.0947,1.1987;2.6622,.2516,-1.0428;3.7324,-1.1615,.4404;3.8192,-1.6719,-2.0327;2.9569,-2.8513,-2.0467;2.2547,-3.8257,-2.0353;-1.5919,-.4455,.5159;-2.8042,2.3378,1.129;-4.0077,2.3789,-1.664;-4.5344,.6987,-1.6012;-4.6557,1.7148,-.1671;-1.5858,1.7399,-2.4137;-.7767,.4076,-1.5864;-2.2321,.1066,-2.5165;-3.995,.4227,2.1221;-5.6011,-1.103,2.8033;-6.1805,-2.1195,1.4802;-5.0752,-2.7834,2.6633;-2.8647,-2.1387,-.3721;-3.3975,-3.4042,.7365;-4.5187,-2.7419,-.4304;1.7048,2.5879,-.2402;1.8563,2.2564,1.4968;4.7899,-1.1711,.7109;3.3082,-2.1434,.6702;4.8629,-1.9822,-1.9619;3.7236,-1.1225,-2.9691;1.6445,-4.7016,-2.0386; 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" 296.1928999999998 AuxInfo=1/0/N:23,15,16,10,11,22,21,12,20,17,14,8,18,9,13,19,7,6,5,3,2,4,1/E:(2,3)(4,5)/CRV:1.2,6.2,8.3,11.3,13.3,15.3,16.3,20.1,21.1,22.1/rA:45nOO1O1O1NNCCCCCC3C3C3CCCC3C3CCC2C2HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7s8;s7;s7;s8;s1s2s9;s12;s14;s14;s1s5;s3s5;s4s5s6;s6s18;s6;s21;s22;s8;s9;s10;s10;s10;s11;s11;s11;s12;s15;s15;s15;s16;s16;s16;s17;s17;s20;s20;s21;s21;s23;/rC:.2417,1.3426,.5562;-.4954,3.4144,.9119;2.904,.0348,2.3949;2.1781,.73,-2.0454;2.4274,.7231,.2541;3.521,-.7822,-.9361;-2.6392,1.0657,-.6544;-2.439,.2314,.5756;-2.0921,1.6971,.6191;-4.0363,1.4878,-1.0342;-1.7488,.821,-1.8471;-3.587,-.2585,1.3807;-.7272,2.2417,.7115;-4.1514,-1.4612,1.2435;-5.3101,-1.8791,2.0959;-3.6981,-2.4774,.2414;1.5799,1.8314,.533;2.9931,-.0947,1.1987;2.6622,.2516,-1.0428;3.7324,-1.1615,.4404;3.8192,-1.6719,-2.0327;2.9569,-2.8513,-2.0467;2.2547,-3.8257,-2.0353;-1.5919,-.4455,.5159;-2.8042,2.3378,1.129;-4.0077,2.379,-1.664;-4.5344,.6987,-1.6012;-4.6557,1.7148,-.1671;-1.5858,1.7399,-2.4137;-.7767,.4076,-1.5864;-2.2321,.1066,-2.5165;-3.995,.4227,2.1221;-5.6011,-1.103,2.8033;-6.1805,-2.1195,1.4802;-5.0752,-2.7834,2.6633;-2.8647,-2.1387,-.3721;-3.3975,-3.4042,.7365;-4.5187,-2.7419,-.4304;1.7048,2.5879,-.2402;1.8563,2.2564,1.4968;4.7899,-1.1711,.7109;3.3082,-2.1434,.6702;4.8629,-1.9822,-1.9619;3.7236,-1.1225,-2.9691;1.6445,-4.7016,-2.0386; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O N C H 1.5200 1.8900 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 2726 GEPOL Volume 2175.1315 GEPOL Surface-area 1320.7524 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1071.53902350 1953.42463128 -3024.96365478 -5338.91152384 2313.94786906 -0.05045360 -2138.40562775 1066.86660425 2.00437957 85.000154424299 85.000154424299 170.000308848597 -102.624174665461 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 905 906 907 908 909 910 911 912 913 914 915 916 917 918 919 920 921 922 923 924 925 926 927 928 929 930 931 932 933 934 935 936 937 938 939 940 941 942 943 944 945 946 947 948 949 950 951 952 953 954 955 956 957 958 959 960 961 962 963 964 965 966 967 968 969 970 971 972 973 974 975 976 977 978 979 980 981 982 983 984 985 986 987 988 989 990 991 992 993 994 995 996 997 998 999 1000 1001 1002 1003 1004 1005 1006 1007 1008 1009 1010 1011 1012 1013 1014 1015 1016 1017 1018 1019 1020 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -524.9978 -523.4572 -523.1916 -523.1874 -394.2758 -393.8954 -283.8608 -283.5532 -283.4467 -282.4902 -281.4616 -281.1275 -280.2993 -280.0661 -279.9997 -279.8763 -279.7592 -279.7233 -279.2501 -279.1544 -279.1511 -279.1444 -279.1310 -34.0383 -33.1899 -32.3523 -31.3050 -30.4445 -29.0212 -27.3958 -25.2666 -25.1274 -23.9281 -23.4705 -23.0918 -22.5443 -21.9804 -21.8123 -21.7243 -20.6482 -20.4339 -19.2683 -18.9007 -18.0865 -17.7371 -17.5683 -17.0495 -16.9425 -16.7213 -16.3492 -16.2464 -15.8595 -15.6659 -15.6540 -15.4078 -15.2526 -14.8552 -14.7634 -14.6460 -14.5488 -14.3349 -14.2215 -14.1234 -13.7745 -13.6064 -13.4280 -13.3128 -12.9843 -12.8585 -12.7880 -12.4974 -12.2998 -11.9607 -11.5799 -11.4196 -11.3368 -11.1598 -10.8302 -10.7435 -10.4270 -10.3255 -10.2668 -10.1519 -9.8273 -8.5389 1.5598 2.0938 2.5209 2.6290 2.8840 3.0760 3.2919 3.4915 3.8990 4.0070 4.1594 4.3375 4.4080 4.6128 4.7380 4.8632 4.9159 5.0894 5.2295 5.3204 5.3432 5.3746 5.5775 5.6605 5.7814 5.9061 5.9872 6.1391 6.2607 6.4509 6.4694 6.5140 6.6224 6.6935 6.8023 6.8818 6.9908 7.2100 7.3406 7.4165 7.5679 7.6213 7.8217 7.9299 8.0415 8.1985 8.2584 8.2859 8.4258 8.6705 8.7242 8.7663 8.9014 9.1354 9.2254 9.4747 9.5827 9.6655 9.8547 10.1471 10.2481 10.3469 10.4455 10.5842 10.7182 10.8886 10.9490 11.0153 11.1399 11.3062 11.5769 11.7115 11.7684 11.9081 12.0291 12.1592 12.3063 12.3751 12.3962 12.5054 12.6176 12.9110 12.9814 13.0766 13.1768 13.2357 13.3500 13.4151 13.5219 13.5699 13.6146 13.7182 13.7591 13.9571 14.1341 14.1525 14.2199 14.2980 14.4482 14.6502 14.7579 14.9055 14.9383 15.0484 15.0882 15.1523 15.2879 15.3661 15.5203 15.6261 15.6457 15.7526 15.8471 15.8668 15.9302 16.1419 16.2048 16.2572 16.3952 16.5584 16.5794 16.8180 16.8782 17.0152 17.1184 17.1612 17.2707 17.4519 17.6743 17.6895 17.8613 17.9342 18.1374 18.3598 18.5426 18.6805 18.7885 18.9396 19.0699 19.0942 19.3207 19.5018 19.5631 19.7514 19.9363 20.0070 20.2539 20.3236 20.4938 20.6013 20.8065 20.9796 21.3468 21.4945 21.5641 21.7874 21.9235 22.0904 22.2482 22.6582 22.9634 23.0577 23.2751 23.3855 23.5501 23.9394 24.0404 24.1630 24.5827 24.6275 24.7499 24.9803 25.3083 25.4103 25.5570 25.7915 25.9359 26.0811 26.1993 26.3955 26.4320 26.6732 26.9297 27.0246 27.0786 27.2547 27.4806 27.5769 27.7287 27.8184 27.9479 28.0433 28.1489 28.4378 28.5399 28.6859 28.8019 28.9226 28.9737 29.1200 29.1930 29.4146 29.5447 29.6622 29.7760 30.0266 30.0521 30.1454 30.2782 30.3743 30.5615 30.7761 30.9471 31.1191 31.4344 31.5118 31.5900 31.7031 31.8592 32.0126 32.2074 32.2692 32.3128 32.5147 32.5769 32.7309 32.8432 32.9964 33.0635 33.4543 33.5297 33.6552 33.9243 34.0325 34.1205 34.3323 34.4078 34.7312 34.8046 34.9517 35.2885 35.4087 35.5576 35.7142 36.1114 36.2258 36.4161 36.5187 36.6456 36.7295 36.8169 37.0248 37.3378 37.4547 37.6129 37.8903 37.9618 38.0296 38.1546 38.3175 38.5893 38.7700 38.8519 39.0419 39.2029 39.3990 39.4849 39.6463 39.9819 40.1101 40.2794 40.3377 40.5479 40.8600 41.0279 41.4173 41.4351 41.5942 41.8068 41.9066 42.0195 42.1339 42.1812 42.3212 42.4006 42.5030 42.6063 42.6842 42.8045 42.9030 43.0554 43.0996 43.1891 43.4261 43.5269 43.5989 43.7040 43.8844 44.0434 44.1034 44.4216 44.5245 44.8195 44.8425 44.9168 45.0931 45.3363 45.4494 45.6859 45.8279 45.8453 46.1525 46.2520 46.3982 46.4713 46.6467 46.7584 46.8017 47.0779 47.1296 47.3171 47.6440 47.7945 48.0225 48.0674 48.4955 48.5508 48.7047 48.9818 49.1557 49.2218 49.4657 49.7137 49.9241 50.0935 50.3636 50.6554 50.9642 51.1211 51.4925 51.5803 52.1463 52.4081 52.4844 52.7855 53.0872 53.1834 53.4511 53.6755 53.9173 54.2522 54.7846 54.9628 55.2085 55.5762 56.3430 56.6418 56.8658 56.8743 57.0520 57.2641 57.9276 57.9593 58.1449 58.4482 58.7657 58.8985 59.1981 59.5135 59.7339 59.9720 60.1475 60.5101 60.6550 60.7349 60.8598 60.9444 61.4642 61.8191 62.2421 62.6317 62.7761 62.9879 63.2118 63.5827 63.7029 64.1718 64.3322 64.3735 64.7585 65.2691 65.5758 65.7718 66.0079 66.2728 66.4759 66.5926 67.2433 67.4828 68.0119 68.4920 68.9070 69.0295 69.6683 70.1154 70.2453 70.4082 70.5235 70.7513 71.0081 71.3741 71.4098 71.4741 71.6707 72.0046 72.2438 72.5393 72.9090 73.0133 73.0768 73.1923 73.3787 73.4712 73.6284 73.9156 74.2617 74.4553 74.7221 74.8229 75.2131 75.4063 75.5497 75.7142 75.9496 76.2333 76.4516 76.5531 76.7501 76.8447 77.1011 77.2041 77.4262 77.4931 77.5664 77.6246 78.0219 78.2964 78.4671 78.5258 78.6319 78.7878 79.0043 79.2460 79.3985 79.5369 79.7155 79.8254 80.0199 80.2031 80.3688 80.4756 80.6439 80.7317 80.9374 81.0951 81.1807 81.4021 81.5859 81.7087 81.7916 81.9553 82.0703 82.3086 82.3939 82.5118 82.6906 82.7691 82.8424 83.0161 83.1038 83.3122 83.3641 83.5269 83.5868 83.8442 83.9069 84.0125 84.1626 84.2870 84.4462 84.5469 84.6605 84.9028 85.0897 85.1754 85.2473 85.4296 85.5458 85.6299 85.7340 85.9725 86.0519 86.2048 86.3453 86.3662 86.4667 86.6174 86.8628 87.1140 87.1328 87.2761 87.3809 87.4500 87.5935 87.9244 87.9644 88.2066 88.4151 88.5551 88.6738 88.7102 88.9678 89.1346 89.2301 89.5082 89.7652 89.8856 89.9109 90.0114 90.3903 90.4786 90.8850 91.0098 91.1199 91.3236 91.3651 91.4370 91.7310 91.7859 91.8926 92.2971 92.3661 92.5813 92.7621 92.9239 93.0558 93.1223 93.2909 93.3662 93.5907 93.6038 93.7188 93.9593 93.9650 94.1086 94.4252 94.4696 94.6287 94.7233 94.9377 95.1984 95.3068 95.4692 95.5657 95.6974 95.9539 96.0275 96.3285 96.5653 96.7482 96.8873 97.0665 97.2777 97.3177 97.5411 97.6639 97.8438 97.9687 98.2255 98.3495 98.4654 98.7035 98.8349 98.9718 99.0190 99.1926 99.2427 99.4464 99.6140 100.1376 100.2050 100.4352 100.4501 100.6344 100.8545 100.9667 101.4034 101.5553 101.5655 101.8396 101.9098 102.1695 102.2416 102.4257 102.6026 102.7715 102.8762 103.0653 103.1105 103.1829 103.4395 103.6717 104.0480 104.3189 104.5675 104.7193 104.8384 105.0846 105.1041 105.4470 105.7018 105.8691 105.9723 106.1832 106.3407 106.6819 106.8598 107.0075 107.4759 107.6651 107.9150 108.0621 108.2702 108.5584 108.6874 108.9598 109.1106 109.2156 109.3047 109.5061 109.6605 109.7755 110.0905 110.2374 110.4030 110.5813 110.6967 110.8653 110.9644 111.0718 111.1767 111.4427 111.6624 111.8308 112.2489 112.2925 112.5011 112.6791 112.8169 113.1551 113.1757 113.3495 113.5116 113.7177 114.0071 114.2194 114.2797 114.5509 114.6153 114.7452 114.8790 114.9723 115.2538 115.5221 115.6496 115.9379 116.0505 116.2039 116.2613 116.4477 116.5167 116.6734 116.8584 116.9975 117.1928 117.2771 117.4469 117.4982 117.6434 117.8881 117.9541 118.2952 118.3843 118.5857 118.8874 119.2274 119.3193 119.4852 119.6343 119.6881 119.9989 120.1435 120.2825 120.6639 121.0183 121.0409 121.1593 121.3210 121.6518 121.7373 121.9297 122.1565 122.7029 122.8983 123.1888 123.2048 123.4588 123.9051 124.1261 124.4337 124.9449 125.0507 125.2351 125.6099 125.8294 126.1524 126.4410 126.7602 127.2829 127.3861 127.4853 128.2267 128.5601 128.9106 128.9410 129.0521 129.1031 129.4570 129.6541 129.6756 129.9830 130.2232 130.2795 130.4306 130.6072 131.0148 131.2329 131.4351 131.9357 132.1227 132.2120 132.4275 133.1488 133.4158 133.8146 133.9018 134.2465 134.4229 134.7702 134.9750 135.0683 135.2081 135.5359 135.8205 136.0546 136.3137 136.3892 137.8107 138.2628 138.7088 139.0551 139.1147 139.4727 139.5830 139.9044 139.9734 140.3173 140.3741 140.5648 141.0163 141.2150 141.5949 141.7761 141.8965 141.9892 142.4541 142.5916 142.6770 142.7799 143.0317 143.1386 143.4947 143.6163 143.9499 144.2158 144.3027 144.4774 144.6786 144.9076 145.0139 145.2019 145.3555 145.4724 145.7299 145.8536 145.9123 146.0838 146.1724 146.2786 146.4831 146.6600 147.1444 147.2702 147.6532 147.8730 148.0011 148.1446 148.2320 148.3677 148.8677 148.9848 149.0694 149.3702 149.4183 149.7705 149.8867 150.0097 150.3468 150.6120 150.7582 151.0193 151.2119 151.3792 151.5145 151.6225 151.7397 152.0423 152.2393 152.3540 152.7904 152.8825 153.0304 153.7954 154.1270 154.2719 154.3908 154.6242 154.6801 155.0091 155.0922 155.7384 156.6804 156.7590 156.8335 157.5172 157.6813 157.7113 158.0386 158.2110 158.6901 158.7392 159.0278 159.6648 159.8485 160.0896 160.2007 160.4769 160.7777 161.1495 161.3977 161.9323 162.5618 162.9514 164.2057 164.7972 165.6246 166.4205 167.0409 168.3925 169.0391 169.2544 171.3583 171.7221 172.1337 172.6191 173.4407 175.4087 176.0322 176.2308 176.5141 176.8281 178.7569 179.2772 180.5924 181.5317 182.8232 186.2706 187.2160 187.7657 187.9987 188.1702 188.9142 192.2774 192.3824 192.8244 194.6845 195.4873 195.8359 196.3062 198.3903 200.3414 205.7724 207.1169 622.6319 627.1577 631.1643 634.9937 635.3186 638.8326 641.0478 642.1640 642.9562 644.0224 645.1531 645.5440 647.9380 648.9476 649.4859 650.7996 651.1707 902.5504 904.8264 1198.0289 1198.4847 1199.7692 1210.3135 -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 O O O O N N 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 -0.267817 -0.493904 -0.472581 -0.512789 -0.124059 -0.159647 0.141246 0.024978 -0.134961 -0.275222 -0.292914 -0.285535 0.432309 -0.033316 -0.231052 -0.250600 0.063353 0.317595 0.404056 0.006067 -0.042492 -0.432025 0.056174 0.105812 0.095875 0.100766 0.096611 0.093220 0.105826 0.079631 0.098222 0.123780 0.090189 0.094983 0.095089 0.087311 0.101240 0.097041 0.141722 0.136126 0.126973 0.127339 0.143716 0.133689 0.287973 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 O O O O N N 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 8.2678 8.4939 8.4726 8.5128 7.1241 7.1596 5.8588 5.9750 6.1350 6.2752 6.2929 6.2855 5.5677 6.0333 6.2311 6.2506 5.9366 5.6824 5.5959 5.9939 6.0425 6.4320 5.9438 0.8942 0.9041 0.8992 0.9034 0.9068 0.8942 0.9204 0.9018 0.8762 0.9098 0.9050 0.9049 0.9127 0.8988 0.9030 0.8583 0.8639 0.8730 0.8727 0.8563 0.8663 0.7120 8.0000 8.0000 8.0000 8.0000 7.0000 7.0000 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 -0.2678 -0.4939 -0.4726 -0.5128 -0.1241 -0.1596 0.1412 0.0250 -0.1350 -0.2752 -0.2929 -0.2855 0.4323 -0.0333 -0.2311 -0.2506 0.0634 0.3176 0.4041 0.0061 -0.0425 -0.4320 0.0562 0.1058 0.0959 0.1008 0.0966 0.0932 0.1058 0.0796 0.0982 0.1238 0.0902 0.0950 0.0951 0.0873 0.1012 0.0970 0.1417 0.1361 0.1270 0.1273 0.1437 0.1337 0.2880 2.1114 2.0028 2.0392 1.9977 3.1632 3.2139 3.6609 3.7680 3.9320 3.9082 3.9126 3.8544 4.1271 3.7046 3.9278 3.9403 3.8934 4.1667 4.2847 3.9008 3.9039 3.7526 3.5775 1.0144 1.0324 1.0024 1.0014 1.0019 0.9997 1.0173 1.0022 1.0072 1.0074 0.9961 0.9955 1.0080 0.9985 0.9975 1.0017 1.0046 1.0076 1.0063 0.9856 1.0043 0.9453 2.1114 2.0028 2.0392 1.9977 3.1632 3.2139 3.6609 3.7680 3.9320 3.9082 3.9126 3.8544 4.1271 3.7046 3.9278 3.9403 3.8934 4.1667 4.2847 3.9008 3.9039 3.7526 3.5775 1.0144 1.0324 1.0024 1.0014 1.0019 0.9997 1.0173 1.0022 1.0072 1.0074 0.9961 0.9955 1.0080 0.9985 0.9975 1.0017 1.0046 1.0076 1.0063 0.9856 1.0043 0.9453 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 1.1763 0.8795 1.8503 1.9376 1.8622 0.9636 1.1334 1.0625 1.2889 0.9364 0.9017 0.8905 0.8915 0.9263 0.9386 0.9542 0.9292 1.0009 1.0449 1.0002 0.9898 0.9957 0.9892 0.9944 0.9873 0.9926 1.8492 1.0003 0.9673 0.9654 0.9999 0.9814 0.9809 1.0029 0.9842 0.9817 0.9698 0.9711 0.9944 0.9613 0.9668 1.0875 -0.1164 0.9853 0.9942 2.6956 0.9465 0 12 0 16 1 12 2 17 3 18 4 16 4 17 4 18 5 18 5 19 5 20 6 7 6 8 6 9 6 10 7 8 7 11 7 23 8 12 8 24 9 25 9 26 9 27 10 28 10 29 10 30 11 13 11 31 13 14 13 15 14 32 14 33 14 34 15 35 15 36 15 37 16 38 16 39 17 19 19 40 19 41 20 21 20 22 20 42 20 43 21 22 22 44 -0.021701009 -1071.560724510045 -30.05454 30.82926 0.77471 -10.65993 8.01418 -2.64574 -3.12560 2.29222 -0.83338 2.88004 7.32049