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:3.5241,-1.5461,1.3438;3.2354,-1.6491,-.8704;-4.0017,.1399,.1341;-3.2154,1.118,1.0143;-3.1534,2.5516,.49;-2.3945,2.7232,-.8275;-.9741,2.1524,-.8608;-3.5289,-1.3098,.3639;-5.5028,.2661,.3678;-.3459,2.3721,-2.2332;-.0864,2.7365,.2319;-2.1934,-1.5368,-.258;-1.04,-1.6424,.4069;.2834,-1.7044,-.2088;.3515,-1.7727,-1.7024;1.3458,-1.6528,.6191;2.7617,-1.6218,.2347;4.924,-1.4351,1.1454;5.3235,-.0941,.7389;5.6756,1.0087,.4276;-3.809,.3779,-.9187;-3.664,1.121,2.0137;-2.195,.7519,1.1544;-4.1661,2.9466,.3626;-2.6944,3.1805,1.2575;-2.3504,3.7923,-1.0637;-2.9683,2.271,-1.6432;-1.0349,1.0709,-.6976;-4.2561,-1.9981,-.0785;-3.5028,-1.5244,1.4365;-6.0696,-.3651,-.3183;-5.767,-.0296,1.3856;-5.8451,1.292,.2252;-.9545,1.9357,-3.0277;.6464,1.9217,-2.2915;-.2369,3.437,-2.4515;-.4662,2.5228,1.2317;.9224,2.3251,.1771;-.0075,3.8223,.1344;-2.1835,-1.5347,-1.3442;-1.0636,-1.6307,1.4931;-.0501,-.8543,-2.1372;-.2642,-2.5951,-2.0696;1.3608,-1.9039,-2.0709;1.1609,-1.6001,1.6854;5.2804,-2.1649,.4145;5.373,-1.6759,2.1095;5.9818,1.9845,.137; 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 1553.2820190534 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 1.580e-05 Time for diagonalization 0.198 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.186 sec Total time needed 0.389 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:3.5241,-1.5461,1.3438;3.2354,-1.6491,-.8704;-4.0017,.1399,.1341;-3.2154,1.118,1.0143;-3.1534,2.5516,.49;-2.3945,2.7232,-.8275;-.9741,2.1524,-.8608;-3.5289,-1.3098,.3639;-5.5028,.2661,.3678;-.3459,2.3721,-2.2332;-.0864,2.7365,.2319;-2.1934,-1.5368,-.258;-1.04,-1.6424,.4069;.2834,-1.7044,-.2088;.3515,-1.7727,-1.7024;1.3458,-1.6528,.6191;2.7617,-1.6218,.2347;4.924,-1.4351,1.1454;5.3235,-.0941,.7389;5.6756,1.0087,.4276;-3.809,.3779,-.9187;-3.664,1.121,2.0137;-2.195,.7519,1.1544;-4.1661,2.9466,.3626;-2.6945,3.1805,1.2575;-2.3504,3.7923,-1.0637;-2.9683,2.271,-1.6432;-1.0349,1.0709,-.6976;-4.2561,-1.9981,-.0785;-3.5028,-1.5244,1.4365;-6.0696,-.3651,-.3183;-5.767,-.0296,1.3856;-5.8451,1.292,.2252;-.9545,1.9357,-3.0277;.6464,1.9217,-2.2915;-.2369,3.437,-2.4515;-.4662,2.5228,1.2317;.9224,2.3251,.1771;-.0075,3.8223,.1344;-2.1835,-1.5347,-1.3442;-1.0636,-1.6307,1.4931;-.0501,-.8543,-2.1372;-.2642,-2.5951,-2.0696;1.3608,-1.9039,-2.0709;1.1609,-1.6001,1.6854;5.2804,-2.1649,.4145;5.373,-1.6759,2.1095;5.9818,1.9845,.137; 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 4 248.19139999999987 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:3.5241,-1.5461,1.3438;3.2354,-1.6491,-.8704;-4.0017,.1399,.1341;-3.2154,1.118,1.0143;-3.1534,2.5516,.49;-2.3945,2.7232,-.8275;-.9741,2.1524,-.8608;-3.5289,-1.3098,.3639;-5.5028,.2661,.3678;-.3459,2.3721,-2.2332;-.0864,2.7365,.2319;-2.1934,-1.5368,-.258;-1.04,-1.6424,.4069;.2834,-1.7044,-.2088;.3515,-1.7727,-1.7024;1.3458,-1.6528,.6191;2.7617,-1.6218,.2347;4.924,-1.4351,1.1454;5.3235,-.0941,.7389;5.6756,1.0087,.4276;-3.809,.3779,-.9187;-3.664,1.121,2.0137;-2.195,.7519,1.1544;-4.1661,2.9466,.3626;-2.6944,3.1805,1.2575;-2.3504,3.7923,-1.0637;-2.9683,2.271,-1.6432;-1.0349,1.0709,-.6976;-4.2561,-1.9981,-.0785;-3.5028,-1.5244,1.4365;-6.0696,-.3651,-.3183;-5.767,-.0296,1.3856;-5.8451,1.292,.2252;-.9545,1.9357,-3.0277;.6464,1.9217,-2.2915;-.2369,3.437,-2.4515;-.4662,2.5228,1.2317;.9224,2.3251,.1771;-.0075,3.8223,.1344;-2.1835,-1.5347,-1.3442;-1.0636,-1.6307,1.4931;-.0501,-.8543,-2.1372;-.2642,-2.5951,-2.0696;1.3608,-1.9039,-2.0709;1.1609,-1.6001,1.6854;5.2804,-2.1649,.4145;5.373,-1.6759,2.1095;5.9818,1.9845,.137; -853.22725249 1553.28201905 -2406.50927155 -4240.69028969 1834.18101814 -1702.41323391 849.18598141 2.00475899 75.999955721383 75.999955721383 151.999911442767 -85.614447798603 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 -524.6337 -522.8049 -283.1542 -281.9027 -280.6967 -280.0433 -279.8506 -279.8501 -279.8474 -279.8151 -279.7700 -279.6223 -279.5084 -279.4222 -279.3798 -279.3585 -279.3385 -279.3022 -279.0878 -279.0520 -33.5275 -30.9312 -26.2920 -25.7712 -25.2112 -24.7991 -24.1372 -23.3862 -23.0123 -22.1655 -21.8232 -21.6275 -21.4744 -20.0980 -19.6096 -18.6522 -18.4199 -17.8121 -17.4851 -17.3981 -16.5836 -16.4102 -16.3073 -15.7209 -15.6008 -15.4738 -15.1952 -14.8281 -14.5455 -14.4861 -14.4228 -14.0348 -13.9791 -13.9467 -13.7665 -13.0819 -13.0231 -12.8886 -12.8516 -12.8064 -12.5020 -12.3783 -12.2300 -12.0709 -11.5735 -11.5342 -11.3879 -11.2562 -11.2026 -10.8744 -10.7463 -10.6465 -10.4936 -10.1689 -9.9261 -8.7615 0.2144 2.6613 2.7759 3.0152 3.1839 3.2250 3.3281 3.5423 3.7915 4.0794 4.1821 4.2597 4.2673 4.3322 4.4393 4.6673 4.8259 4.9654 4.9863 5.2157 5.2698 5.3265 5.4484 5.5816 5.7853 5.9438 5.9587 6.0661 6.1542 6.2780 6.3835 6.4334 6.5115 6.7278 6.7884 6.8058 6.8849 6.9881 7.0956 7.3104 7.4194 7.4828 7.7396 7.8385 7.8747 8.0971 8.1582 8.3685 8.5545 8.6253 8.6998 8.8936 9.0643 9.1209 9.3139 9.3552 9.4491 9.7653 9.8877 10.0018 10.1389 10.2186 10.3137 10.4822 10.6957 10.7835 10.9172 11.0962 11.1432 11.3283 11.4610 11.7199 11.8465 12.0258 12.0639 12.2646 12.3598 12.4151 12.5488 12.6511 12.6637 12.8597 12.9465 13.0273 13.0823 13.2018 13.2430 13.3677 13.5251 13.5707 13.7040 13.7152 13.7804 14.0274 14.1212 14.1978 14.2776 14.3548 14.4365 14.5640 14.6405 14.6951 14.7708 14.8379 14.9602 15.0686 15.1356 15.2491 15.2603 15.3263 15.4835 15.5763 15.6694 15.9622 16.0096 16.1129 16.2241 16.2754 16.3437 16.4239 16.5541 16.7685 16.8284 16.8830 17.1090 17.2641 17.3794 17.6475 17.7558 17.8687 17.9389 18.2213 18.2743 18.4413 18.6137 18.7828 18.8186 18.9468 19.2172 19.3214 19.5871 19.8138 19.9155 20.1406 20.2316 20.2802 20.3489 20.5071 20.7037 20.8641 21.0847 21.2480 21.5414 21.8504 21.9948 22.2362 22.4635 22.5954 22.7480 22.8658 23.0920 23.3372 23.5034 23.7383 23.8888 23.9360 24.1225 24.1960 24.4377 24.6064 24.9477 24.9520 25.1138 25.3909 25.4635 25.7025 25.8492 26.0131 26.1823 26.2813 26.4738 26.5727 26.6963 26.8814 26.9433 27.1633 27.3071 27.4312 27.5735 27.7903 27.8549 28.1689 28.2252 28.3590 28.4800 28.6035 28.7236 28.8761 29.1509 29.2060 29.3016 29.3566 29.5089 29.6392 29.8366 29.8907 29.9868 30.2293 30.4561 30.7139 30.8850 30.8942 31.0684 31.1124 31.1962 31.5020 31.5814 31.8265 31.9362 32.0350 32.2255 32.3696 32.6069 32.7611 32.8193 32.9502 33.1363 33.2419 33.4706 33.6483 33.6824 33.7746 33.9897 34.0591 34.2204 34.3765 34.6467 34.6573 35.0172 35.1040 35.1578 35.2932 35.4032 35.6988 35.8556 35.9635 36.1533 36.3261 36.4340 36.5493 36.7269 36.7833 36.9685 37.1202 37.2780 37.4896 37.6296 37.8809 38.0232 38.0663 38.3537 38.4600 38.4722 38.7458 38.8531 39.0147 39.0961 39.4905 39.5582 39.7278 39.8800 39.9943 40.0560 40.3108 40.3724 40.4974 40.5014 40.6824 40.9859 41.2501 41.3701 41.5449 41.5959 41.7684 41.9436 42.0578 42.2373 42.3155 42.3403 42.5404 42.5553 42.7871 42.8153 42.9404 43.1648 43.2296 43.4442 43.4983 43.6739 43.7462 43.8437 44.0485 44.1211 44.3368 44.4326 44.5694 44.7608 44.8175 44.9122 44.9687 45.2704 45.4025 45.5347 45.5763 45.6888 45.8874 46.1052 46.2297 46.4523 46.7248 46.8599 46.9433 47.2397 47.3533 47.6187 47.6784 47.8426 48.0634 48.1712 48.3407 48.5871 48.6493 48.9563 49.1957 49.3676 49.6210 49.9059 50.0801 50.2537 50.5236 50.7426 50.9341 51.3611 51.6315 51.8933 51.9445 52.5373 52.5820 52.9782 53.0477 53.2024 53.4046 53.7714 53.9667 54.4426 54.6343 54.8657 55.1091 55.4953 55.8407 56.1521 56.8781 57.1581 57.2149 57.7650 58.0639 58.2183 58.3515 58.7956 59.1417 59.4187 59.6674 59.9229 60.0926 60.3848 60.5820 60.7035 60.9761 61.3415 61.4294 61.6982 62.0837 62.3295 62.6650 63.0742 63.4468 63.7846 64.4395 64.6247 64.6858 64.9603 65.1835 65.4672 66.0832 66.4347 66.8821 67.3812 68.0763 68.2870 68.4275 69.0264 69.3178 69.6048 69.6456 70.0926 70.2307 70.4598 70.6176 70.9556 71.1987 71.2157 71.3803 71.5978 71.8343 71.9544 72.0782 72.3635 72.4215 72.6665 72.7095 73.0279 73.4709 73.7481 73.7904 73.8160 74.1161 74.4639 74.6494 74.8219 75.1478 75.3109 75.4768 75.6998 75.9433 76.0003 76.1662 76.4697 76.5397 76.7186 76.9246 77.2066 77.3716 77.4875 77.6353 77.8693 78.0181 78.2072 78.3672 78.6237 78.8479 79.0084 79.0860 79.2179 79.3014 79.5010 79.5454 79.5723 79.7110 79.9289 80.0840 80.3655 80.4489 80.5312 80.6533 80.8906 81.0764 81.1722 81.2856 81.4768 81.5317 81.7178 81.7998 81.8104 81.9507 82.2114 82.2315 82.3920 82.5053 82.6847 82.7686 82.8896 83.0757 83.2283 83.4404 83.5649 83.6648 83.7373 83.7974 84.0130 84.1871 84.4197 84.4664 84.6338 84.6698 84.8240 84.9256 85.1843 85.2197 85.3533 85.5081 85.6644 85.7048 85.8681 85.9642 86.0985 86.2114 86.3666 86.6121 86.6668 86.8114 86.9201 86.9804 87.2369 87.3253 87.5584 87.7660 87.9247 88.2289 88.2589 88.3488 88.5477 88.6386 88.8446 88.9699 89.0779 89.0948 89.3124 89.4722 89.7882 89.8763 90.1367 90.1617 90.3065 90.4500 90.5556 90.8060 90.9431 91.0749 91.3144 91.6024 91.6341 91.9933 92.1860 92.2288 92.4516 92.5783 92.7187 92.8035 93.0084 93.2521 93.4292 93.4493 93.6286 93.7196 93.7289 93.9590 94.1327 94.2117 94.4349 94.5472 94.6904 94.8932 94.9858 95.2375 95.4251 95.5848 95.8127 95.9051 96.0831 96.1723 96.2475 96.4482 96.6272 96.7945 96.9135 97.0657 97.2370 97.3995 97.6669 97.7839 97.9695 98.1367 98.2506 98.3259 98.5775 98.6162 98.8752 99.0080 99.1786 99.4003 99.6852 99.7635 99.8828 99.9324 100.1784 100.3843 100.6083 100.7883 101.0212 101.2044 101.2290 101.4917 101.6064 101.8571 102.0422 102.1137 102.3417 102.5258 102.5798 102.8477 102.9359 103.1075 103.2742 103.3396 103.5673 103.7150 103.7934 104.0808 104.3419 104.4850 104.6937 104.9578 105.0184 105.2999 105.5336 105.7188 105.9011 106.0949 106.2423 106.4636 106.7097 106.8064 107.0369 107.1812 107.3734 107.4429 107.6802 107.8810 108.0280 108.2474 108.4412 108.5688 108.6523 108.8345 108.9764 109.1003 109.2993 109.4312 109.4969 109.5300 109.8369 110.3083 110.3916 110.5886 110.7594 110.9754 111.0395 111.2614 111.3023 111.5693 111.7079 111.9205 111.9604 112.1958 112.2535 112.5060 112.6411 112.8777 112.9303 113.1778 113.2972 113.4581 113.5857 113.6756 113.9638 114.0315 114.1084 114.4018 114.6132 114.6872 114.7343 114.8636 114.8720 115.2535 115.3341 115.3765 115.6619 115.8719 116.0133 116.2865 116.3661 116.4407 116.5334 116.7347 116.9094 117.0793 117.1986 117.2871 117.4741 117.6029 117.7175 117.7723 117.9735 118.0985 118.2432 118.5236 118.5990 118.7626 119.1392 119.2809 119.3064 119.6254 119.7069 120.0415 120.2160 120.4321 120.6295 120.7652 120.8277 120.9345 121.1319 121.3388 121.4165 121.6033 121.7075 121.9541 122.0571 122.2234 122.3922 122.5909 122.9343 123.1861 123.4907 123.7348 123.7639 124.1788 124.2471 124.3436 124.5003 124.8542 125.3206 125.7138 125.9260 126.3491 126.4518 126.6594 126.9185 127.0878 127.3206 127.6998 127.8568 128.1034 128.4722 128.5465 128.8090 129.1173 129.3330 129.5439 129.7742 129.9850 130.0867 130.3736 130.6399 130.8902 131.0462 131.1212 131.4314 131.5950 131.7132 131.7983 132.0820 132.4052 132.6216 132.7521 133.0300 133.2566 133.5489 133.7035 133.8688 134.1556 134.2913 134.4048 134.9085 135.0678 135.1566 135.4600 135.5977 135.7861 136.0994 136.1739 136.4420 136.7725 137.1234 137.4469 137.6304 137.9013 137.9728 138.1007 138.3798 138.9343 138.9961 139.5007 139.9110 140.2459 140.6113 140.6668 140.9067 141.1900 141.4500 141.6948 141.8157 141.8503 142.2431 142.6078 142.7926 142.8711 143.0135 143.1949 143.3150 143.5655 144.2141 144.8551 144.9790 145.2853 145.3846 145.7813 145.9791 146.0743 146.3489 146.4311 147.0833 147.1481 147.2702 147.4850 147.5781 147.8108 148.3407 148.4981 148.7234 148.8185 149.0480 149.3736 149.6674 149.7772 149.8657 150.1157 150.3559 150.4504 150.5935 151.0447 151.2221 151.2950 151.3668 151.5156 151.9941 152.3394 152.4733 152.9875 153.2175 153.3827 153.5529 153.6648 153.8029 154.0093 154.1820 154.3729 154.8363 155.1179 155.2718 155.4662 155.7165 156.0501 156.1068 156.8937 156.9500 157.0748 157.4297 157.4879 157.8079 158.2297 158.3850 158.7570 158.8375 158.9692 159.1381 159.5917 159.6635 160.5128 160.6153 160.7597 161.3514 161.3788 161.6458 162.5489 163.2955 163.4962 164.0058 165.5391 167.8303 168.5250 172.1863 172.8610 173.0962 177.1036 178.8257 179.4877 183.2048 185.9376 186.6742 188.2036 192.8476 193.3925 196.5158 199.2652 204.8801 206.7981 626.8902 631.3419 634.5941 634.6634 636.7973 637.0076 639.9716 640.9502 641.7255 642.3340 643.3397 643.5926 644.2141 646.7110 648.2565 648.6116 649.8786 651.9156 1199.2185 1209.2736 -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 -0.261868 -0.381689 0.037317 -0.151278 -0.176118 -0.172977 0.159771 -0.134914 -0.273215 -0.295709 -0.279649 -0.082183 -0.132773 0.045016 -0.261653 -0.172227 0.426516 -0.010435 -0.364775 0.066258 0.045166 0.081925 0.072068 0.074060 0.082593 0.076901 0.072311 -0.082692 0.085260 0.077396 0.082514 0.077611 0.086977 0.082795 0.094710 0.084953 0.078479 0.091819 0.084762 0.098216 0.082909 0.085844 0.096326 0.126224 0.095155 0.125484 0.116789 0.240024 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 8.2619 8.3817 5.9627 6.1513 6.1761 6.1730 5.8402 6.1349 6.2732 6.2957 6.2796 6.0822 6.1328 5.9550 6.2617 6.1722 5.5735 6.0104 6.3648 5.9337 0.9548 0.9181 0.9279 0.9259 0.9174 0.9231 0.9277 1.0827 0.9147 0.9226 0.9175 0.9224 0.9130 0.9172 0.9053 0.9150 0.9215 0.9082 0.9152 0.9018 0.9171 0.9142 0.9037 0.8738 0.9048 0.8745 0.8832 0.7600 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 -0.2619 -0.3817 0.0373 -0.1513 -0.1761 -0.1730 0.1598 -0.1349 -0.2732 -0.2957 -0.2796 -0.0822 -0.1328 0.0450 -0.2617 -0.1722 0.4265 -0.0104 -0.3648 0.0663 0.0452 0.0819 0.0721 0.0741 0.0826 0.0769 0.0723 -0.0827 0.0853 0.0774 0.0825 0.0776 0.0870 0.0828 0.0947 0.0850 0.0785 0.0918 0.0848 0.0982 0.0829 0.0858 0.0963 0.1262 0.0952 0.1255 0.1168 0.2400 2.1316 2.1196 3.7561 3.8518 3.9423 3.8867 3.7672 3.9438 3.9493 3.9351 3.9405 3.8369 3.9131 3.6422 3.9225 3.7979 4.2108 3.9820 3.7878 3.6931 1.0214 1.0119 1.0112 1.0124 1.0027 1.0148 1.0066 1.0632 1.0097 1.0160 1.0073 1.0047 1.0070 1.0038 1.0042 1.0104 1.0042 1.0096 1.0059 1.0105 1.0272 0.9916 0.9983 1.0381 1.0366 1.0008 0.9853 0.9746 2.1316 2.1196 3.7561 3.8518 3.9423 3.8867 3.7672 3.9438 3.9493 3.9351 3.9405 3.8369 3.9131 3.6422 3.9225 3.7979 4.2108 3.9820 3.7878 3.6931 1.0214 1.0119 1.0112 1.0124 1.0027 1.0148 1.0066 1.0632 1.0097 1.0160 1.0073 1.0047 1.0070 1.0038 1.0042 1.0104 1.0042 1.0096 1.0059 1.0105 1.0272 0.9916 0.9983 1.0381 1.0366 1.0008 0.9853 0.9746 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 1.1488 0.9380 1.9432 0.9131 0.9038 0.9367 1.0217 0.9271 0.9926 1.0136 0.9292 1.0104 1.0153 0.9392 0.9948 1.0091 0.9370 0.9425 0.9925 0.9556 1.0136 1.0033 1.0015 0.9903 0.9968 0.9974 1.0028 0.9878 0.9914 0.9962 0.9894 1.8208 0.9893 1.0458 0.9839 0.9191 1.6716 0.9842 0.9984 0.9856 1.0826 0.9922 1.0410 1.0365 0.9694 2.7755 0.9243 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 -0.023139618 -853.250392112047 -31.24067 30.46198 -0.77869 16.40400 -16.35501 0.04899 -4.93197 5.28691 0.35494 0.85717 2.17875