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 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 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 3 248.19139999999987 AuxInfo=1/0/N:20,19,11,12,16,6,7,18,15,17,8,10,14,4,13,5,9,3,2,1/E:(3,4)(6,7)/CRV:2.2,9.2,10.3,11.3,12.3,13.3,17.3,19.1/rA:46nOO1CCCCCC3C3C3CCCC3C2CC3CC2CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3s4;s3;s3;s4;s1s2s5;s8;s10;s10;s1;s13;s13;s14;s14;s17;s15;s18;s4;s5;s6;s6;s6;s7;s7;s7;s8;s11;s11;s11;s12;s12;s12;s13;s16;s16;s16;s17;s18;s18;s19;s20;s20;s20;/rC:-.8968,-.8429,.5373;-1.0745,.594,2.237;2.0977,-.9092,1.2456;1.8521,-.0432,.049;1.0663,.2072,1.3167;1.69,-2.3608,1.1904;3.3462,-.6802,2.0618;2.8223,.9833,-.4092;-.3892,.0151,1.4237;3.6879,.8132,-1.4123;3.8074,-.4594,-2.1925;4.6138,1.911,-1.8386;-2.3118,-1.0226,.5313;-3.0572,.1309,-.1211;-2.5588,-2.2623,-.2002;-4.4816,.2228,.3259;-2.4499,.924,-1.0018;-3.0286,2.1031,-1.7149;-2.7933,-3.2773,-.7969;-2.3139,3.3941,-1.3255;1.2954,-.5355,-.7427;1.3877,1.0624,1.9018;.8861,-2.5612,.4864;2.5472,-2.9605,.8778;1.3801,-2.7229,2.1724;4.197,-1.1904,1.6052;3.6021,.3752,2.1511;3.2244,-1.0792,3.0705;2.8136,1.9366,.1114;3.2122,-1.2739,-1.7834;3.5023,-.3094,-3.2311;4.8474,-.7917,-2.2239;4.4707,2.1558,-2.8941;4.4665,2.8222,-1.2594;5.6581,1.607,-1.7329;-2.6754,-1.1479,1.5574;-4.9863,-.7419,.234;-4.5336,.5019,1.3809;-5.0586,.9481,-.2416;-1.4043,.7392,-1.234;-4.0983,2.2041,-1.5308;-2.9138,1.9488,-2.792;-3.0042,-4.1728,-1.3381;-1.2423,3.3285,-1.5209;-2.7015,4.2417,-1.8913;-2.444,3.6123,-.2648; 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 1266 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 150 Dim 984 ENuc 1572.6550530160 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 1.047e-05 Time for diagonalization 0.538 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.448 sec Total time needed 0.994 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 1 248.19139999999987 AuxInfo=1/0/N:20,19,11,12,16,6,7,18,15,17,8,10,14,4,13,5,9,3,2,1/E:(3,4)(6,7)/CRV:2.2,9.2,10.3,11.3,12.3,13.3,17.3,19.1/rA:46nOO1CCCCCC3C3C3CCCC3C2CC3CC2CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3s4;s3;s3;s4;s1s2s5;s8;s10;s10;s1;s13;s13;s14;s14;s17;s15;s18;s4;s5;s6;s6;s6;s7;s7;s7;s8;s11;s11;s11;s12;s12;s12;s13;s16;s16;s16;s17;s18;s18;s19;s20;s20;s20;/rC:-.8968,-.8429,.5373;-1.0745,.594,2.237;2.0977,-.9092,1.2456;1.8521,-.0432,.049;1.0663,.2072,1.3167;1.69,-2.3608,1.1904;3.3462,-.6802,2.0618;2.8223,.9833,-.4092;-.3892,.0151,1.4237;3.6879,.8132,-1.4123;3.8074,-.4594,-2.1925;4.6138,1.911,-1.8386;-2.3118,-1.0226,.5313;-3.0572,.1309,-.1211;-2.5588,-2.2623,-.2002;-4.4816,.2228,.3259;-2.4499,.924,-1.0018;-3.0286,2.1031,-1.7149;-2.7933,-3.2773,-.7969;-2.3139,3.3941,-1.3255;1.2954,-.5355,-.7427;1.3877,1.0624,1.9018;.8861,-2.5612,.4864;2.5472,-2.9605,.8778;1.3801,-2.7229,2.1724;4.197,-1.1904,1.6052;3.6021,.3752,2.1511;3.2244,-1.0792,3.0705;2.8136,1.9366,.1114;3.2122,-1.2739,-1.7834;3.5023,-.3094,-3.2311;4.8474,-.7917,-2.2239;4.4707,2.1558,-2.8941;4.4665,2.8222,-1.2594;5.6581,1.607,-1.7329;-2.6754,-1.1479,1.5574;-4.9863,-.7419,.234;-4.5336,.5019,1.3809;-5.0586,.9481,-.2416;-1.4043,.7392,-1.234;-4.0983,2.2041,-1.5308;-2.9138,1.9488,-2.792;-3.0042,-4.1728,-1.3381;-1.2423,3.3285,-1.5209;-2.7015,4.2417,-1.8913;-2.444,3.6123,-.2648; 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" 248.19139999999987 AuxInfo=1/0/N:20,19,11,12,16,6,7,18,15,17,8,10,14,4,13,5,9,3,2,1/E:(3,4)(6,7)/CRV:2.2,9.2,10.3,11.3,12.3,13.3,17.3,19.1/rA:46nOO1CCCCCC3C3C3CCCC3C2CC3CC2CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3s4;s3;s3;s4;s1s2s5;s8;s10;s10;s1;s13;s13;s14;s14;s17;s15;s18;s4;s5;s6;s6;s6;s7;s7;s7;s8;s11;s11;s11;s12;s12;s12;s13;s16;s16;s16;s17;s18;s18;s19;s20;s20;s20;/rC:-.8968,-.8429,.5373;-1.0745,.594,2.237;2.0977,-.9092,1.2456;1.8521,-.0432,.049;1.0663,.2072,1.3167;1.69,-2.3608,1.1904;3.3462,-.6802,2.0618;2.8223,.9833,-.4092;-.3892,.0151,1.4237;3.6879,.8132,-1.4123;3.8074,-.4594,-2.1925;4.6138,1.911,-1.8386;-2.3118,-1.0226,.5313;-3.0572,.1309,-.1211;-2.5588,-2.2623,-.2002;-4.4816,.2228,.3259;-2.4499,.924,-1.0018;-3.0286,2.1031,-1.7149;-2.7933,-3.2773,-.7969;-2.3139,3.3941,-1.3255;1.2954,-.5355,-.7427;1.3877,1.0624,1.9018;.8861,-2.5612,.4864;2.5472,-2.9605,.8778;1.3801,-2.7229,2.1724;4.197,-1.1904,1.6052;3.6021,.3752,2.1511;3.2244,-1.0792,3.0705;2.8136,1.9366,.1114;3.2122,-1.2739,-1.7834;3.5023,-.3094,-3.2311;4.8474,-.7917,-2.2239;4.4707,2.1558,-2.8941;4.4665,2.8222,-1.2594;5.6581,1.607,-1.7329;-2.6754,-1.1479,1.5574;-4.9863,-.7419,.234;-4.5336,.5019,1.3809;-5.0586,.9481,-.2416;-1.4043,.7392,-1.234;-4.0983,2.2041,-1.5308;-2.9138,1.9488,-2.792;-3.0042,-4.1728,-1.3381;-1.2423,3.3285,-1.5209;-2.7015,4.2417,-1.8913;-2.444,3.6123,-.2648; 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 2797 GEPOL Volume 2123.5556 GEPOL Surface-area 1296.8494 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -851.99515497 1572.65505302 -2424.65020798 -4278.76735026 1854.11714228 -0.02606043 -1699.98055311 847.98539814 2.00472857 74.999799398477 74.999799398477 149.999598796954 -85.218707705680 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -524.9032 -523.1729 -283.5108 -282.1586 -280.3049 -280.0777 -279.9974 -279.9851 -279.8986 -279.8190 -279.7251 -279.4743 -279.3923 -279.2990 -279.2548 -279.1545 -279.1411 -279.1402 -279.1322 -279.0805 -33.8676 -31.2533 -27.4100 -26.0040 -25.1431 -24.6782 -23.6376 -23.3004 -22.7421 -21.9084 -21.8122 -21.7217 -21.7060 -20.4686 -19.7148 -18.9035 -18.1715 -17.7495 -17.1324 -16.9220 -16.4936 -16.3823 -16.2426 -15.6109 -15.3135 -15.1436 -14.7362 -14.7257 -14.4661 -14.2951 -14.1625 -13.8720 -13.5943 -13.5758 -13.3297 -13.1262 -12.8669 -12.7950 -12.7244 -12.6979 -12.5180 -12.4639 -12.2893 -11.9358 -11.8676 -11.5568 -11.4352 -11.3312 -11.1135 -10.6566 -10.3197 -10.2736 -10.0722 -9.0355 -8.5275 1.9712 2.1073 2.5451 2.7454 3.1532 3.3415 3.5273 3.7086 3.9216 4.0167 4.2604 4.5261 4.5809 4.7248 4.7778 4.9585 5.0901 5.1742 5.2059 5.2677 5.4299 5.5399 5.6937 5.7719 5.8285 6.0643 6.1075 6.2003 6.2824 6.4281 6.4892 6.5867 6.6994 6.7770 6.8222 6.9661 7.1235 7.2730 7.3274 7.4455 7.5520 7.6191 7.7448 7.8556 8.0105 8.1608 8.2848 8.3639 8.5345 8.6907 8.8085 9.0076 9.1617 9.2329 9.4451 9.5798 9.6214 9.7198 9.8759 10.1044 10.2519 10.4838 10.5803 10.7190 10.7931 10.9636 11.0642 11.1737 11.5167 11.5869 11.8092 11.9297 12.0951 12.1240 12.2833 12.4027 12.5637 12.5867 12.8239 12.9221 13.0340 13.1615 13.2305 13.2692 13.4011 13.5125 13.6466 13.6891 13.8878 13.9358 14.0692 14.1474 14.1792 14.2396 14.2759 14.3330 14.4772 14.6054 14.7410 14.8291 14.8507 14.9082 14.9779 15.0945 15.2122 15.2676 15.3516 15.5383 15.6299 15.6982 15.8022 15.8620 15.9588 16.0744 16.1609 16.2328 16.3698 16.5358 16.5740 16.6813 16.9199 17.0554 17.0958 17.2490 17.4614 17.5256 17.5845 17.7480 17.8528 18.0888 18.1716 18.6001 18.7794 18.8280 18.9117 19.0823 19.3326 19.4240 19.4495 19.6589 19.7097 20.0000 20.1578 20.4202 20.4466 20.6132 20.7014 21.0356 21.3405 21.4305 21.8038 21.9256 22.0964 22.3865 22.5968 22.7982 22.9418 23.2928 23.4659 23.5769 23.8109 23.8585 23.9953 24.4210 24.5243 24.6236 24.8501 25.1259 25.2821 25.5247 25.7893 25.9626 26.2576 26.3868 26.5831 26.6509 26.9048 26.9292 27.0720 27.2929 27.3770 27.5191 27.6665 27.9356 28.0763 28.2266 28.3930 28.4296 28.4696 28.5504 28.7823 28.9550 29.0695 29.0960 29.1416 29.3834 29.5025 29.5456 29.6327 29.7580 29.9633 30.1141 30.1878 30.3155 30.5418 30.6365 30.8021 30.9936 31.0860 31.2864 31.3441 31.4352 31.5641 31.7614 31.9120 32.0862 32.4324 32.6069 32.7850 32.9464 33.1291 33.2712 33.3620 33.3976 33.5099 33.7176 34.1023 34.1784 34.2578 34.4254 34.4804 34.7106 34.9418 35.2202 35.3446 35.3510 35.6379 35.7352 35.9554 36.1174 36.2809 36.3856 36.5544 36.6040 36.7577 36.9612 37.0399 37.2276 37.3048 37.5289 37.6744 37.7930 38.0695 38.2032 38.4529 38.5549 38.6125 38.8933 39.0775 39.1886 39.3985 39.5514 39.7332 39.8173 40.0473 40.1248 40.4341 40.6796 40.7173 40.8634 41.0446 41.0998 41.2302 41.4358 41.5256 41.7296 41.9058 42.1582 42.1902 42.3073 42.4010 42.5302 42.5415 42.6834 42.7563 42.8943 43.0553 43.1209 43.2213 43.2717 43.4313 43.5371 43.6210 43.7161 43.8719 43.9922 44.1276 44.2043 44.3086 44.6446 44.7981 44.8472 45.0148 45.1110 45.2147 45.4187 45.5587 45.7420 45.7929 46.0197 46.1276 46.2501 46.4897 46.6295 46.7721 46.8193 47.0388 47.3317 47.4501 47.6386 47.7823 48.0716 48.1272 48.4042 48.7017 49.0436 49.2049 49.3038 49.5711 49.7508 49.9191 50.2249 50.6176 50.7690 51.1554 51.2822 51.8027 52.0007 52.0910 52.4568 52.8863 53.0296 53.5115 53.8914 54.2538 54.4527 54.9723 55.2517 55.4097 55.5813 56.4584 57.0872 57.1219 57.2003 57.4923 58.1172 58.1658 58.3441 58.4105 58.8581 59.3010 59.5441 59.5865 59.6966 60.4041 60.5809 60.8616 60.9387 60.9618 61.3221 61.6859 62.1655 62.4083 62.6388 62.9809 63.1278 63.4241 63.6272 64.1330 64.5647 65.0202 65.4096 65.7305 66.1132 66.3499 66.7079 67.0969 67.4246 67.9951 68.4134 68.7373 69.3389 69.5015 69.6589 69.8705 70.0442 70.3929 70.5315 70.6789 70.9662 71.3256 71.4957 71.6786 71.7557 71.9248 71.9540 72.4484 72.5384 72.6051 72.8536 72.9088 73.2666 73.3890 73.6479 73.7580 73.9913 74.2349 74.4333 74.8558 74.9031 75.2634 75.3216 75.6813 75.8388 76.1997 76.2523 76.5770 76.8553 77.0648 77.2274 77.4124 77.7069 77.8407 78.1018 78.3626 78.3994 78.4969 78.6631 78.8051 78.8899 78.9691 79.2603 79.5860 79.6369 79.7043 79.7581 79.8819 79.9120 80.4618 80.7003 80.8016 80.8153 81.0246 81.0962 81.1297 81.1840 81.5092 81.6655 81.7632 81.8645 81.9044 82.0835 82.1546 82.2239 82.5109 82.5373 82.6542 82.7039 82.7924 82.9326 83.0500 83.1437 83.3792 83.4840 83.6399 83.7295 83.8842 83.8946 84.2196 84.4119 84.4793 84.7607 84.8230 84.9326 85.1310 85.3900 85.4161 85.6544 85.7315 85.8719 86.0692 86.1480 86.2689 86.3701 86.4883 86.5941 86.6888 86.7847 86.9947 87.2908 87.4378 87.6225 87.7015 87.8157 87.9655 88.1785 88.2204 88.3794 88.5170 88.6206 88.7023 88.7334 88.9547 89.2620 89.3506 89.5371 89.6659 89.7867 89.8284 90.1691 90.2773 90.4014 90.6899 90.9361 91.0459 91.4109 91.4807 91.7124 91.7385 92.0209 92.0492 92.3501 92.6344 92.7521 92.7976 92.9252 93.0998 93.2763 93.4177 93.6821 93.7618 94.0107 94.0177 94.1960 94.3670 94.5453 94.5927 94.8151 94.9845 95.1062 95.2560 95.3783 95.6161 95.7798 96.0070 96.2242 96.3600 96.5944 96.7639 96.8677 97.2062 97.5131 97.5450 97.6606 97.7556 97.9426 98.0277 98.0453 98.2809 98.6074 98.7235 98.8766 98.9741 99.0260 99.1377 99.3037 99.4279 99.6010 99.7739 99.8173 99.9537 100.2505 100.5384 100.7104 100.8090 100.8329 101.2500 101.3550 101.5688 101.7132 101.8789 102.0744 102.3148 102.4676 102.5683 102.7271 102.7537 103.2067 103.3277 103.4883 103.5446 103.7601 103.9225 104.0567 104.3667 104.6417 104.9272 105.2407 105.3237 105.4650 105.6623 105.9018 105.9463 106.1770 106.5068 106.7125 106.9511 107.1611 107.2564 107.4132 107.5932 107.7515 107.8589 108.1003 108.5954 108.7535 108.8999 109.1828 109.2377 109.3032 109.5027 109.5838 109.6136 109.6471 110.0207 110.2451 110.3041 110.3944 110.6618 110.7321 110.8054 110.9338 111.0707 111.1697 111.2916 111.5112 111.6667 111.7736 111.9744 112.3894 112.4186 112.5962 112.9798 113.0890 113.2664 113.4893 113.6798 113.7827 113.8322 113.9275 114.0601 114.2193 114.3639 114.5142 114.5493 114.7546 114.9208 115.1408 115.2861 115.3727 115.6383 115.6906 115.7397 115.9080 116.0803 116.3443 116.4618 116.5531 116.6027 116.7668 116.8790 117.0270 117.1393 117.3796 117.4274 117.5025 117.8089 117.9537 118.2164 118.3461 118.4366 118.6792 118.9547 119.2492 119.3711 119.6372 119.7388 119.9700 120.0671 120.2321 120.2877 120.4680 120.9258 120.9588 121.2933 121.3440 121.5959 121.8233 121.8866 122.2258 122.3938 122.6145 122.6241 122.8921 123.3185 123.5304 123.8155 123.9206 124.3007 124.5774 124.7512 125.0029 125.2797 125.7258 126.0162 126.0996 126.4933 126.5313 126.8258 127.2500 127.3522 127.5587 127.8851 128.2814 128.5057 128.9323 129.2638 129.4209 129.5889 129.8665 129.9832 130.1173 130.4760 130.6091 130.6741 131.2936 131.3815 131.3995 131.6068 131.9586 132.1174 132.4003 132.4777 132.8701 133.2093 133.4801 133.7213 133.9781 134.3589 134.4518 134.5832 134.9029 135.2740 135.3952 135.6380 135.9478 136.0343 136.4355 136.6925 137.3842 137.8678 138.3015 138.8305 139.0745 139.1509 139.3662 139.6600 139.9882 140.0423 140.5263 140.5855 140.9158 140.9629 141.3387 141.6182 141.8919 142.0626 142.4903 142.6379 142.7295 143.0594 143.3822 143.6615 144.0028 144.2160 144.3167 144.6976 145.0196 145.3191 145.4680 145.7627 145.7936 145.9665 146.1444 146.2961 146.5336 146.8725 147.0420 147.2115 147.4381 147.7496 147.8101 148.0448 148.1174 148.4271 148.4963 148.6001 149.0372 149.2858 149.3194 149.4533 149.5264 149.6827 149.7083 150.1180 150.3151 150.5226 150.6456 150.8075 151.1458 151.4598 151.5627 151.7674 152.0470 152.2028 152.4552 152.7270 153.0273 153.2746 153.7970 153.9829 154.1734 154.3112 154.4615 154.7493 154.9186 155.7127 156.0978 156.6984 156.8249 157.3600 157.5838 157.7640 157.9189 158.0301 158.0886 158.4630 158.7929 158.9943 159.4709 159.6633 159.8268 160.1261 160.1713 160.2631 161.3280 161.4284 161.7796 162.5842 165.0809 166.1631 167.7802 168.7779 169.5970 172.4072 173.0944 175.9997 177.4325 178.9187 181.8319 187.2587 188.1313 188.5663 193.5376 193.9558 196.1605 198.8122 206.1667 208.4110 622.2467 622.7851 627.8945 631.4536 631.8851 638.8660 639.3721 641.3715 642.6301 642.9212 643.5884 644.9980 646.1917 647.7446 648.0999 650.8720 651.1429 652.6172 1199.3707 1212.6795 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 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 -0.280949 -0.488117 0.157835 0.006785 -0.122900 -0.295409 -0.272838 -0.295053 0.412556 -0.024949 -0.255524 -0.230402 0.145174 -0.099869 -0.568328 -0.247670 -0.144036 -0.085764 0.239450 -0.260827 0.106309 0.091239 0.089980 0.095155 0.104060 0.095547 0.092680 0.100421 0.123973 0.088477 0.102288 0.095282 0.094843 0.089985 0.095532 0.129239 0.102941 0.103728 0.096937 0.125811 0.067076 0.073113 0.286696 0.084404 0.091620 0.083499 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 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 8.2809 8.4881 5.8422 5.9932 6.1229 6.2954 6.2728 6.2951 5.5874 6.0249 6.2555 6.2304 5.8548 6.0999 6.5683 6.2477 6.1440 6.0858 5.7606 6.2608 0.8937 0.9088 0.9100 0.9048 0.8959 0.9045 0.9073 0.8996 0.8760 0.9115 0.8977 0.9047 0.9052 0.9100 0.9045 0.8708 0.8971 0.8963 0.9031 0.8742 0.9329 0.9269 0.7133 0.9156 0.9084 0.9165 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 -0.2809 -0.4881 0.1578 0.0068 -0.1229 -0.2954 -0.2728 -0.2951 0.4126 -0.0249 -0.2555 -0.2304 0.1452 -0.0999 -0.5683 -0.2477 -0.1440 -0.0858 0.2394 -0.2608 0.1063 0.0912 0.0900 0.0952 0.1041 0.0955 0.0927 0.1004 0.1240 0.0885 0.1023 0.0953 0.0948 0.0900 0.0955 0.1292 0.1029 0.1037 0.0969 0.1258 0.0671 0.0731 0.2867 0.0844 0.0916 0.0835 2.1195 2.0113 3.6824 3.7405 3.9399 3.9131 3.9092 3.8592 4.1459 3.6979 3.9443 3.9274 3.8703 3.7411 4.0113 3.9455 3.8357 3.9207 3.3652 3.9063 1.0123 1.0333 1.0099 1.0009 0.9998 1.0023 1.0026 1.0023 1.0074 1.0068 0.9975 0.9983 0.9950 1.0076 0.9961 1.0130 0.9971 0.9980 1.0086 1.0093 1.0158 1.0039 0.9457 1.0038 1.0049 1.0045 2.1195 2.0113 3.6824 3.7405 3.9399 3.9131 3.9092 3.8592 4.1459 3.6979 3.9443 3.9274 3.8703 3.7411 4.0113 3.9455 3.8357 3.9207 3.3652 3.9063 1.0123 1.0333 1.0099 1.0009 0.9998 1.0023 1.0026 1.0023 1.0074 1.0068 0.9975 0.9983 0.9950 1.0076 0.9961 1.0130 0.9971 0.9980 1.0086 1.0093 1.0158 1.0039 0.9457 1.0038 1.0049 1.0045 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 1.1510 0.8897 1.8543 0.8871 0.9232 0.9359 0.9220 0.9152 0.9240 1.0108 1.0412 1.0071 0.9894 0.9909 0.9962 0.9966 0.9879 0.9903 1.8508 0.9996 0.9625 0.9668 1.0042 0.9834 0.9830 0.9794 0.9998 0.9828 0.8863 1.3333 -0.2201 0.9893 0.9780 1.8206 2.5885 0.9725 0.9852 0.9971 0.9730 0.9897 0.9252 1.0184 0.9895 0.9323 0.9958 0.9948 0.9886 0 8 0 12 1 8 2 3 2 4 2 5 2 6 3 4 3 7 3 20 4 8 4 21 5 22 5 23 5 24 6 25 6 26 6 27 7 9 7 28 9 10 9 11 10 29 10 30 10 31 11 32 11 33 11 34 12 13 12 14 12 18 12 35 13 15 13 16 14 18 15 36 15 37 15 38 16 17 16 39 17 19 17 40 17 41 18 42 19 43 19 44 19 45 -0.021280884 -852.016435850373 11.61357 -10.93604 0.67753 7.46692 -8.00001 -0.53309 -8.59118 7.48235 -1.10884 1.40455 3.57007