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:3.8102,-.3728,.4092;3.2545,-2.1121,-.8803;-4.2535,-.4504,.0524;-3.6116,.4905,-.9726;-2.9779,1.7553,-.4033;-2.2223,2.5412,-1.4708;-1.4189,3.7441,-.9646;-3.2515,-.9459,1.1096;-5.4693,.1677,.7339;-2.3031,4.8007,-.3101;-.2839,3.3277,-.032;-2.0193,-1.5371,.5144;-.7883,-1.0506,.6936;.4346,-1.5739,.091;.3166,-2.7828,-.7831;1.579,-.918,.3688;2.925,-1.2395,-.1207;5.1744,-.5711,.0758;5.7811,-1.6491,.8463;6.3044,-2.5173,1.4865;-4.5994,-1.3302,-.5036;-2.8444,-.0619,-1.5245;-4.3677,.7676,-1.7147;-3.7457,2.3862,.0532;-2.2867,1.4862,.399;-2.9308,2.882,-2.2337;-1.5352,1.8597,-1.984;-.9604,4.2019,-1.8483;-3.753,-1.7005,1.7255;-2.9853,-.1307,1.7881;-6.2075,.4971,.0012;-5.9598,-.5493,1.3944;-5.1971,1.0333,1.3404;-2.7445,4.437,.6197;-3.1202,5.1031,-.9676;-1.7297,5.6962,-.0654;-.6605,2.9293,.9123;.3467,2.5609,-.4863;.3545,4.1782,.2122;-2.1685,-2.404,-.1236;-.6672,-.1789,1.331;-.3407,-2.5709,-1.6288;-.1383,-3.6033,-.2253;1.2709,-3.1172,-1.1696;1.5272,-.0586,1.0272;5.6702,.3722,.308;5.2977,-.765,-.9925;6.7531,-3.2998,2.0501; 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 1505.1763061787 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 1.590e-05 Time for diagonalization 0.199 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.184 sec Total time needed 0.388 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:3.8102,-.3728,.4092;3.2545,-2.1121,-.8803;-4.2535,-.4504,.0524;-3.6116,.4905,-.9726;-2.9779,1.7553,-.4033;-2.2223,2.5412,-1.4708;-1.4189,3.7441,-.9646;-3.2515,-.9459,1.1096;-5.4693,.1677,.7339;-2.3031,4.8007,-.3101;-.2839,3.3277,-.032;-2.0193,-1.5371,.5144;-.7883,-1.0506,.6936;.4346,-1.5739,.091;.3166,-2.7828,-.7831;1.579,-.918,.3688;2.925,-1.2395,-.1207;5.1744,-.5711,.0758;5.7811,-1.6491,.8463;6.3044,-2.5173,1.4865;-4.5994,-1.3302,-.5036;-2.8444,-.0619,-1.5245;-4.3677,.7676,-1.7147;-3.7457,2.3862,.0532;-2.2867,1.4862,.399;-2.9308,2.882,-2.2337;-1.5352,1.8597,-1.984;-.9604,4.2019,-1.8483;-3.753,-1.7005,1.7255;-2.9853,-.1307,1.7881;-6.2075,.4971,.0012;-5.9598,-.5493,1.3944;-5.1971,1.0333,1.3404;-2.7445,4.437,.6197;-3.1202,5.1031,-.9676;-1.7297,5.6962,-.0654;-.6605,2.9293,.9123;.3467,2.5609,-.4863;.3545,4.1782,.2122;-2.1685,-2.404,-.1236;-.6672,-.1789,1.331;-.3407,-2.5709,-1.6288;-.1383,-3.6033,-.2253;1.2709,-3.1172,-1.1696;1.5272,-.0586,1.0272;5.6702,.3722,.308;5.2977,-.765,-.9925;6.7531,-3.2998,2.0501; 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:3.8102,-.3728,.4092;3.2545,-2.1121,-.8803;-4.2535,-.4504,.0524;-3.6116,.4905,-.9726;-2.9779,1.7553,-.4033;-2.2223,2.5412,-1.4708;-1.4189,3.7441,-.9646;-3.2515,-.9459,1.1096;-5.4693,.1677,.7339;-2.3031,4.8007,-.3101;-.2839,3.3277,-.032;-2.0193,-1.5371,.5144;-.7883,-1.0506,.6936;.4346,-1.5739,.091;.3166,-2.7828,-.7831;1.579,-.918,.3688;2.925,-1.2395,-.1207;5.1744,-.5711,.0758;5.7811,-1.6491,.8463;6.3044,-2.5173,1.4865;-4.5994,-1.3302,-.5036;-2.8444,-.0619,-1.5245;-4.3677,.7676,-1.7147;-3.7457,2.3862,.0532;-2.2867,1.4862,.399;-2.9308,2.882,-2.2337;-1.5352,1.8597,-1.984;-.9604,4.2019,-1.8483;-3.753,-1.7005,1.7255;-2.9853,-.1307,1.7881;-6.2075,.4971,.0012;-5.9598,-.5493,1.3944;-5.1971,1.0333,1.3404;-2.7445,4.437,.6197;-3.1202,5.1031,-.9676;-1.7297,5.6962,-.0654;-.6605,2.9293,.9123;.3467,2.5609,-.4863;.3545,4.1782,.2122;-2.1685,-2.404,-.1236;-.6672,-.1789,1.331;-.3407,-2.5709,-1.6288;-.1383,-3.6033,-.2253;1.2709,-3.1172,-1.1696;1.5272,-.0586,1.0272;5.6702,.3722,.308;5.2977,-.765,-.9925;6.7531,-3.2998,2.0501; -853.22807663 1505.17630618 -2358.40438281 -4144.45188562 1786.04750281 -1702.41282024 849.18474361 2.00476143 76.000124361896 76.000124361896 152.000248723792 -85.613106324413 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 -524.6154 -522.7842 -283.1371 -281.8868 -280.6732 -280.0349 -279.8575 -279.8338 -279.8225 -279.7916 -279.7426 -279.6146 -279.6109 -279.4143 -279.3903 -279.3393 -279.3270 -279.3155 -279.1564 -279.1558 -33.5090 -30.9094 -26.2666 -25.7603 -25.2639 -24.7898 -24.1154 -23.4329 -23.0139 -22.1510 -21.7929 -21.6705 -21.4908 -20.0951 -19.8653 -18.6777 -17.9856 -17.7661 -17.6209 -17.4131 -16.5536 -16.3907 -16.2663 -15.7569 -15.5878 -15.5072 -15.2392 -14.9600 -14.6075 -14.5187 -14.4083 -14.1184 -14.0317 -13.9785 -13.5314 -13.0179 -13.0057 -12.8932 -12.8464 -12.8256 -12.7153 -12.4587 -12.2284 -11.9406 -11.6818 -11.5848 -11.3751 -11.2101 -11.0896 -11.0395 -10.8124 -10.6181 -10.4724 -10.1410 -9.9277 -8.7432 0.2417 2.6532 2.7786 2.9263 3.1044 3.2322 3.3100 3.4065 3.8353 3.9732 4.0562 4.2532 4.2936 4.3628 4.4662 4.6154 4.8742 4.8949 5.0288 5.2632 5.3251 5.3924 5.4227 5.5635 5.6568 5.7809 5.8259 6.0297 6.1122 6.2114 6.3175 6.3866 6.5262 6.6345 6.8611 6.9488 7.1009 7.1373 7.2318 7.3127 7.3926 7.5380 7.7131 7.8272 7.9308 8.0483 8.1357 8.3162 8.4033 8.4684 8.5137 8.7249 8.8630 8.9658 9.1122 9.1487 9.2703 9.4029 9.6130 9.8689 9.9232 10.0544 10.1055 10.2643 10.3480 10.5093 10.7211 10.9179 11.0218 11.2418 11.3283 11.5277 11.7105 11.9978 12.1354 12.1581 12.3348 12.3547 12.4324 12.5427 12.8020 12.8582 12.9362 13.0065 13.0809 13.1275 13.2395 13.4326 13.5307 13.6456 13.6877 13.8165 13.8600 13.9808 14.0690 14.1358 14.3044 14.3643 14.4784 14.4838 14.5383 14.5659 14.7129 14.7221 14.8605 14.9019 14.9905 15.0467 15.0962 15.2200 15.2936 15.4503 15.5927 15.7066 15.7557 15.9698 16.0835 16.1264 16.2776 16.5019 16.6772 16.7479 16.8238 16.9781 17.0195 17.0459 17.2135 17.3936 17.5069 17.6180 17.7872 17.9958 18.0710 18.2078 18.3581 18.4225 18.6301 18.8677 18.9146 19.1372 19.2038 19.4618 19.6362 19.8145 20.0064 20.1238 20.2212 20.2465 20.3823 20.7424 20.9796 21.0571 21.1936 21.4725 21.6149 21.8880 22.0651 22.4797 22.4942 22.7386 22.8740 22.9637 23.0698 23.2813 23.4950 23.6628 23.7693 23.9500 24.1465 24.5112 24.5283 24.7064 24.8606 24.9498 25.2980 25.4756 25.5971 25.7895 26.0310 26.2029 26.2161 26.4051 26.6820 26.8687 27.1314 27.2880 27.3135 27.4489 27.6940 27.7461 27.9747 28.1223 28.2132 28.3859 28.4871 28.5500 28.6013 28.7094 28.8672 28.9131 29.0140 29.1744 29.2749 29.4654 29.5886 29.6309 29.8661 29.9614 30.1055 30.1931 30.4462 30.5659 30.7944 30.8862 31.0081 31.2111 31.5192 31.5647 31.6051 31.9702 31.9907 32.1402 32.3171 32.4385 32.5241 32.5500 32.7525 33.0274 33.1745 33.3506 33.4528 33.5733 33.7099 33.9524 34.0327 34.2074 34.3189 34.4534 34.6049 34.8043 34.9165 35.0257 35.2303 35.3790 35.5318 35.6101 35.9376 36.0557 36.1578 36.2848 36.5345 36.7381 36.7685 36.9908 37.2290 37.3901 37.5085 37.5832 37.7106 37.7816 37.8531 38.0289 38.1936 38.4642 38.5510 38.8523 39.0782 39.1416 39.3793 39.4358 39.6087 39.8851 39.9334 40.0621 40.2319 40.2990 40.5052 40.5839 40.8198 40.9352 41.0908 41.2412 41.5059 41.5714 41.6831 41.7349 41.8769 42.1014 42.1603 42.3024 42.3881 42.4830 42.6276 42.7451 42.9363 43.1255 43.2081 43.2586 43.3859 43.5370 43.6574 43.7457 43.7564 43.8946 44.0391 44.2767 44.3353 44.5395 44.6480 44.7791 44.9031 45.0512 45.0783 45.1715 45.2728 45.5474 45.6570 45.7865 45.9830 46.1565 46.3638 46.3687 46.7149 46.7848 46.8806 47.1923 47.3429 47.6093 47.7260 47.9607 48.0932 48.2348 48.4970 49.0360 49.0768 49.3071 49.5244 49.8424 49.9063 50.2346 50.3091 50.5787 50.9274 51.1371 51.7519 51.9207 52.1276 52.2035 52.5781 52.8444 52.9169 53.1729 53.4450 53.6428 53.7861 54.2752 54.5779 54.9251 55.2255 55.5348 56.1921 56.2853 56.6019 57.2456 57.6919 57.9257 58.1169 58.4558 58.6044 58.9020 59.3650 59.7663 59.9592 60.1099 60.2130 60.4852 60.7513 60.9932 61.0706 61.4202 61.6437 61.8956 62.5690 62.8754 63.0315 63.2858 63.6499 63.8466 64.2855 64.6187 64.9782 65.1391 65.3163 65.4581 65.5478 65.9540 66.5886 66.8790 67.8758 68.4669 68.5847 68.8988 69.3397 69.7175 69.9671 70.2342 70.3134 70.5564 70.7469 71.0056 71.1321 71.3723 71.4095 71.6602 71.7737 71.8277 72.0133 72.2214 72.4426 72.5949 72.6902 72.8844 73.2335 73.6644 73.7102 74.0277 74.1421 74.4039 74.6329 74.7442 74.9279 75.1310 75.3740 75.7197 75.8218 76.0017 76.1124 76.2610 76.6824 76.7361 76.9204 77.0965 77.3350 77.5425 77.7355 77.8519 78.1644 78.4192 78.6829 78.8737 78.9764 79.1030 79.2129 79.2707 79.3476 79.4384 79.5110 79.6053 79.6566 79.9728 80.0463 80.1682 80.2026 80.4110 80.5765 80.6985 80.8456 80.9242 81.0460 81.2210 81.3838 81.6648 81.7253 81.7580 81.9915 82.2787 82.3108 82.3937 82.4729 82.7484 82.8338 83.0234 83.1391 83.3255 83.4865 83.6010 83.7473 83.9657 84.0427 84.0968 84.2251 84.3886 84.5649 84.5919 84.6661 84.8359 84.9634 85.0322 85.0721 85.1884 85.3042 85.6248 85.6579 85.7600 85.9017 85.9460 86.1421 86.3454 86.4726 86.6632 86.8303 86.9240 87.2445 87.3241 87.5553 87.6650 87.7996 87.9717 88.0222 88.0685 88.3297 88.5113 88.8563 88.9028 88.9851 89.0526 89.1687 89.2722 89.3958 89.4651 89.6590 89.9376 90.0717 90.1377 90.5777 90.6718 90.8172 90.8547 91.2495 91.3666 91.4650 91.6670 91.9024 92.1519 92.2957 92.4201 92.5453 92.5936 92.8011 92.9474 92.9556 93.0846 93.2856 93.4975 93.5673 93.7218 93.8890 93.9608 94.1103 94.2756 94.3391 94.4646 94.6918 94.8397 95.0343 95.2126 95.4311 95.8118 95.8902 95.9440 96.0344 96.2677 96.4929 96.7586 97.0093 97.0995 97.3144 97.5893 97.7339 97.8594 97.9035 98.1164 98.3060 98.3996 98.5554 98.6318 98.6711 98.8828 99.0070 99.2703 99.3671 99.4281 99.4847 99.8770 100.1003 100.4258 100.5074 100.6972 100.8852 101.0453 101.3552 101.4200 101.5692 101.7054 101.7885 101.9401 102.1380 102.2726 102.3870 102.4439 102.7396 102.8557 103.0480 103.2234 103.3134 103.4805 103.5444 103.5649 103.7793 104.0029 104.0606 104.3617 104.6572 104.9078 105.1095 105.3822 105.5595 105.6878 106.1027 106.1559 106.3674 106.4718 106.7673 107.0576 107.3721 107.4918 107.6032 107.7935 108.1068 108.2167 108.4106 108.6219 108.7632 108.9178 108.9877 109.0892 109.1689 109.3752 109.4169 109.7796 109.9087 110.0438 110.2132 110.3716 110.5010 110.7191 110.9788 111.0119 111.1364 111.4746 111.5985 111.8028 111.8711 112.0268 112.0718 112.4524 112.5529 112.6608 112.9698 113.1024 113.2297 113.2857 113.3986 113.5042 113.7768 113.9101 113.9434 114.1765 114.3217 114.4148 114.5542 114.6826 114.9445 115.0272 115.1800 115.2764 115.5510 115.5591 116.0668 116.1355 116.1533 116.2876 116.4433 116.5179 116.6624 116.7490 117.0073 117.1972 117.2957 117.4517 117.4845 117.5989 117.8324 117.8911 117.9937 118.1177 118.4485 118.6229 118.7932 119.1528 119.1985 119.3989 119.5068 119.9285 119.9968 120.0440 120.0721 120.2609 120.5556 120.6493 120.7842 120.9526 121.2681 121.4611 121.5831 121.6668 121.7710 121.8799 122.0983 122.2535 122.4969 122.6123 122.7798 123.2355 123.3357 123.8237 124.0343 124.1917 124.5086 124.8738 125.0756 125.2804 125.3275 125.8654 126.3276 126.5773 126.7293 127.1862 127.2360 127.5117 127.6451 127.7942 128.0255 128.1478 128.4526 128.7020 128.9957 129.1658 129.5127 129.6048 129.8565 129.9733 130.1015 130.3741 130.5715 130.6861 131.0708 131.4421 131.6123 131.6645 131.9305 132.0717 132.1436 132.5327 132.7882 133.0409 133.1945 133.2509 133.5980 133.9192 134.1039 134.3712 134.6934 134.8452 134.9840 135.3615 135.4240 135.7692 135.9996 136.2746 136.6726 136.7699 137.2521 137.3271 137.6837 137.9311 138.1301 138.4978 138.9767 139.4118 139.5191 139.9228 140.0888 140.2259 140.7002 141.0345 141.2522 141.5754 141.7855 141.9338 141.9734 142.1639 142.5886 142.6731 142.8501 142.9328 143.4191 143.4842 143.7899 144.0637 144.5086 144.7221 145.0422 145.4705 145.5364 145.7420 146.0444 146.2449 146.3241 146.5066 146.8083 146.9768 147.0438 147.2379 147.4151 147.6205 147.6955 147.8192 148.5915 148.6698 148.8005 149.0348 149.1399 149.4599 149.6227 149.9666 150.0891 150.2383 150.4858 150.6886 150.8458 151.0049 151.2908 151.5886 151.6917 152.0696 152.2849 152.5416 152.9732 153.1626 153.3440 153.4602 153.6382 153.8892 154.0666 154.1597 154.3438 154.6679 154.9891 155.0307 155.7603 156.2578 156.4872 156.8696 156.9556 157.0164 157.1463 157.5640 157.6576 157.9425 158.3024 158.5389 158.7704 158.9358 159.0880 159.7136 159.7381 159.9144 160.0924 160.5680 160.8230 161.1953 161.3787 162.2645 162.5413 162.7576 164.2511 165.5135 167.8803 168.4540 172.2858 172.8190 173.2046 177.1915 178.8292 179.4622 183.1316 185.8854 186.6511 188.2054 192.9530 193.3849 196.4878 199.2737 204.8426 206.7907 625.7381 630.2070 633.6445 634.6774 634.8345 636.6611 638.2912 640.2302 641.8420 642.4100 642.9542 643.6500 644.0968 646.0834 648.3665 648.5661 649.7891 651.7729 1199.0715 1209.2790 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 -0.261290 -0.383764 0.059581 -0.138375 -0.170337 -0.148758 0.066279 -0.154919 -0.302203 -0.289595 -0.295129 -0.104707 -0.109724 0.055817 -0.266542 -0.178420 0.421553 -0.011391 -0.366567 0.068971 0.054856 0.073612 0.083107 0.086185 0.046784 0.074103 0.073773 0.038654 0.093995 0.073355 0.088802 0.087768 0.077937 0.073104 0.086355 0.087601 0.068478 0.091276 0.090738 0.103556 0.071223 0.089224 0.092584 0.123359 0.096705 0.116394 0.125894 0.240096 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 8.2613 8.3838 5.9404 6.1384 6.1703 6.1488 5.9337 6.1549 6.3022 6.2896 6.2951 6.1047 6.1097 5.9442 6.2665 6.1784 5.5784 6.0114 6.3666 5.9310 0.9451 0.9264 0.9169 0.9138 0.9532 0.9259 0.9262 0.9613 0.9060 0.9266 0.9112 0.9122 0.9221 0.9269 0.9136 0.9124 0.9315 0.9087 0.9093 0.8964 0.9288 0.9108 0.9074 0.8766 0.9033 0.8836 0.8741 0.7599 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 -0.2613 -0.3838 0.0596 -0.1384 -0.1703 -0.1488 0.0663 -0.1549 -0.3022 -0.2896 -0.2951 -0.1047 -0.1097 0.0558 -0.2665 -0.1784 0.4216 -0.0114 -0.3666 0.0690 0.0549 0.0736 0.0831 0.0862 0.0468 0.0741 0.0738 0.0387 0.0940 0.0734 0.0888 0.0878 0.0779 0.0731 0.0864 0.0876 0.0685 0.0913 0.0907 0.1036 0.0712 0.0892 0.0926 0.1234 0.0967 0.1164 0.1259 0.2401 2.1308 2.1185 3.8129 3.8776 3.8737 3.8895 3.8425 3.9390 3.9615 3.9489 3.9533 3.8530 3.9420 3.6419 3.9246 3.7929 4.2181 3.9825 3.7913 3.6844 1.0116 1.0138 1.0097 1.0024 1.0077 1.0110 1.0131 1.0100 1.0095 1.0060 1.0055 1.0065 1.0004 1.0003 1.0048 1.0076 0.9998 1.0040 1.0098 1.0068 1.0287 0.9984 0.9974 1.0388 1.0359 0.9850 1.0017 0.9743 2.1308 2.1185 3.8129 3.8776 3.8737 3.8895 3.8425 3.9390 3.9615 3.9489 3.9533 3.8530 3.9420 3.6419 3.9246 3.7929 4.2181 3.9825 3.7913 3.6844 1.0116 1.0138 1.0097 1.0024 1.0077 1.0110 1.0131 1.0100 1.0095 1.0060 1.0055 1.0065 1.0004 1.0003 1.0048 1.0076 0.9998 1.0040 1.0098 1.0068 1.0287 0.9984 0.9974 1.0388 1.0359 0.9850 1.0017 0.9743 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 1.1552 0.9374 1.9426 0.9424 0.9164 0.9356 1.0123 0.9176 1.0114 1.0050 0.9120 0.9968 1.0110 0.9418 1.0081 1.0185 0.9386 0.9462 1.0142 0.9440 0.9968 1.0121 0.9985 0.9958 0.9916 0.9880 0.9959 0.9966 0.9850 0.9977 0.9981 1.8459 0.9775 1.0543 0.9785 0.9206 1.6603 0.9905 0.9924 0.9851 1.0815 0.9972 1.0466 0.9690 1.0350 2.7710 0.9248 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 -0.021041933 -853.249118564040 -35.46882 34.67111 -0.79772 19.29491 -18.91751 0.37740 -2.27771 2.46273 0.18502 0.90167 2.29186