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 O O O N C C 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 1 1 1 2 3 3 3 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 4 302.2188999999998 AuxInfo=1/0/N:7,24,22,23,19,21,17,18,16,9,10,13,14,20,6,5,8,15,11,12,4,1,2,3/E:(3,4)(7,8)(10,11)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3,21.2/rA:43nOOON2CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s2;s1s5;s5;s1;s8;s8;s3;s2s4;s9s11;s10s11;s3;s12;s15;s15;s16;s4;s19s20;s17;s18;s22s23;s5;s6;s6;s7;s7;s7;s9;s10;s13;s14;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:1.7703,1.2457,.9299;3.6856,-.877,.6474;-3.2546,2.2838,-1.0893;3.1898,-2.8085,-.5082;3.2896,-.0737,-.4706;2.9234,1.2805,.1064;4.4245,.0741,-1.4652;.5495,1.4508,.3723;-.4929,1.7159,1.261;.2862,1.4273,-.9932;-2.0234,1.9545,-.5699;3.7215,-2.2133,.538;-1.7698,1.9733,.797;-1.0011,1.6735,-1.4568;-4.391,1.7107,-.5856;4.3304,-2.9051,1.591;-5.5573,2.4591,-.6904;-4.419,.4327,-.0404;4.3702,-4.28,1.5193;3.2367,-4.1414,-.5597;3.8104,-4.9252,.4179;-6.7564,1.9251,-.2437;-5.6261,-.0837,.4118;-6.7975,.6547,.3159;2.4237,-.5249,-.9602;3.7371,1.6387,.7409;2.8088,2.0049,-.7044;4.0936,.6698,-2.3165;5.2843,.5739,-1.0156;4.7516,-.8915,-1.8487;-.2947,1.74,2.3252;1.0571,1.2151,-1.721;-2.5571,2.1998,1.5048;-1.1968,1.6534,-2.5213;4.7559,-2.369,2.4284;-5.523,3.4521,-1.1204;-3.5185,-.1635,.0318;4.8354,-4.8493,2.3132;2.7938,-4.5972,-1.4372;3.8242,-6.0016,.3237;-7.6614,2.5124,-.3274;-5.6456,-1.0789,.8364;-7.7332,.243,.6696; 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 1385 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 170 Dim 1010 ENuc 1848.1500959893 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 7.498e-06 Time for diagonalization 0.411 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.338 sec Total time needed 0.756 sec 8 8 8 7 6 6 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 1 302.2188999999998 AuxInfo=1/0/N:7,24,22,23,19,21,17,18,16,9,10,13,14,20,6,5,8,15,11,12,4,1,2,3/E:(3,4)(7,8)(10,11)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3,21.2/rA:43nOOON2CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s2;s1s5;s5;s1;s8;s8;s3;s2s4;s9s11;s10s11;s3;s12;s15;s15;s16;s4;s19s20;s17;s18;s22s23;s5;s6;s6;s7;s7;s7;s9;s10;s13;s14;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:1.7703,1.2457,.9299;3.6856,-.877,.6474;-3.2546,2.2838,-1.0893;3.1898,-2.8085,-.5082;3.2896,-.0737,-.4706;2.9234,1.2805,.1064;4.4245,.074,-1.4652;.5495,1.4508,.3723;-.4929,1.7159,1.261;.2862,1.4273,-.9932;-2.0234,1.9545,-.5699;3.7215,-2.2133,.538;-1.7698,1.9733,.797;-1.0011,1.6735,-1.4568;-4.391,1.7107,-.5856;4.3304,-2.9051,1.591;-5.5573,2.4591,-.6904;-4.419,.4327,-.0404;4.3702,-4.28,1.5193;3.2367,-4.1414,-.5597;3.8104,-4.9252,.4179;-6.7564,1.9251,-.2437;-5.6261,-.0837,.4118;-6.7975,.6547,.3159;2.4237,-.5249,-.9602;3.7371,1.6387,.7409;2.8088,2.0049,-.7044;4.0936,.6698,-2.3165;5.2843,.5739,-1.0156;4.7516,-.8915,-1.8487;-.2947,1.74,2.3252;1.0571,1.2151,-1.721;-2.5571,2.1998,1.5048;-1.1968,1.6534,-2.5213;4.7559,-2.369,2.4284;-5.523,3.4521,-1.1204;-3.5185,-.1635,.0318;4.8354,-4.8493,2.3132;2.7938,-4.5972,-1.4372;3.8242,-6.0016,.3237;-7.6614,2.5124,-.3274;-5.6456,-1.0789,.8364;-7.7332,.243,.6696; 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" 302.2188999999998 AuxInfo=1/0/N:7,24,22,23,19,21,17,18,16,9,10,13,14,20,6,5,8,15,11,12,4,1,2,3/E:(3,4)(7,8)(10,11)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3,21.2/rA:43nOOON2CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s2;s1s5;s5;s1;s8;s8;s3;s2s4;s9s11;s10s11;s3;s12;s15;s15;s16;s4;s19s20;s17;s18;s22s23;s5;s6;s6;s7;s7;s7;s9;s10;s13;s14;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:1.7703,1.2457,.9299;3.6856,-.877,.6474;-3.2546,2.2838,-1.0893;3.1898,-2.8085,-.5082;3.2896,-.0737,-.4706;2.9234,1.2805,.1064;4.4245,.0741,-1.4652;.5495,1.4508,.3723;-.4929,1.7159,1.261;.2862,1.4273,-.9932;-2.0234,1.9545,-.5699;3.7215,-2.2133,.538;-1.7698,1.9733,.797;-1.0011,1.6735,-1.4568;-4.391,1.7107,-.5856;4.3304,-2.9051,1.591;-5.5573,2.4591,-.6904;-4.419,.4327,-.0404;4.3702,-4.28,1.5193;3.2367,-4.1414,-.5597;3.8104,-4.9252,.4179;-6.7564,1.9251,-.2437;-5.6261,-.0837,.4118;-6.7975,.6547,.3159;2.4237,-.5249,-.9602;3.7371,1.6387,.7409;2.8088,2.0049,-.7044;4.0936,.6698,-2.3165;5.2843,.5739,-1.0156;4.7516,-.8915,-1.8487;-.2947,1.74,2.3252;1.0571,1.2151,-1.721;-2.5571,2.1998,1.5048;-1.1968,1.6534,-2.5213;4.7559,-2.369,2.4284;-5.523,3.4521,-1.1204;-3.5185,-.1635,.0318;4.8354,-4.8493,2.3132;2.7938,-4.5972,-1.4372;3.8242,-6.0016,.3237;-7.6614,2.5124,-.3274;-5.6456,-1.0789,.8364;-7.7332,.243,.6696; 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 2507 GEPOL Volume 2195.7520 GEPOL Surface-area 1267.7950 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.6s) Overall time for CPCM initialization 0.7s -1054.06709269 1848.15009599 -2902.21718868 -5103.62274665 2201.40555797 -0.02980965 -2103.52167600 1049.45458331 2.00439515 85.000079807381 85.000079807381 170.000159614762 -102.356770057547 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -524.5324 -524.3065 -524.2492 -392.3679 -282.2704 -281.5276 -281.4446 -281.3233 -281.2131 -280.9943 -280.6314 -280.1406 -279.8561 -279.8129 -279.7935 -279.7817 -279.7765 -279.7624 -279.7518 -279.7134 -279.6696 -279.6138 -279.5747 -279.2281 -32.8100 -32.7930 -32.3306 -28.9654 -26.8811 -26.4851 -25.2257 -25.0435 -24.0870 -23.7842 -23.6038 -23.4819 -23.0199 -21.8417 -20.8065 -20.3667 -20.1067 -19.9741 -19.6038 -19.0301 -18.6780 -17.9639 -17.7485 -17.3963 -16.6574 -16.4154 -16.3937 -16.0757 -15.7707 -15.6561 -15.1605 -14.9433 -14.8295 -14.6594 -14.5867 -14.3858 -14.2966 -14.0853 -13.8636 -13.7441 -13.5208 -13.4433 -13.3967 -13.1082 -12.8174 -12.7151 -12.6036 -12.4345 -12.1666 -12.0639 -11.8021 -11.6241 -11.4119 -10.9848 -10.3819 -9.9665 -9.6116 -9.4008 -8.9685 -8.7626 -8.0652 1.2792 1.3447 1.7290 1.8475 1.9536 2.3119 3.5047 3.8804 4.0387 4.1403 4.2339 4.3429 4.5630 4.6912 4.7605 4.9176 5.0062 5.1187 5.2597 5.3498 5.4563 5.5437 5.6006 5.7988 5.9430 6.0023 6.0904 6.2227 6.3242 6.4204 6.5439 6.7449 6.8323 7.0403 7.2776 7.3625 7.4753 7.4839 7.6584 7.7754 7.9041 7.9504 8.0345 8.0456 8.0954 8.1512 8.2608 8.4105 8.6211 8.7187 8.7745 8.9236 8.9686 9.0695 9.2091 9.2826 9.3847 9.5458 9.6460 9.7753 9.9928 10.1617 10.3331 10.4359 10.5237 10.6126 10.8095 10.8495 10.9294 11.1804 11.2437 11.3392 11.4186 11.5887 11.6806 11.7423 11.8833 11.9694 12.0359 12.2198 12.2736 12.4019 12.4444 12.5867 12.6138 12.7871 13.0208 13.0905 13.1669 13.2816 13.4608 13.5426 13.5732 13.7447 13.7992 13.8927 13.9951 14.0478 14.1242 14.1978 14.2521 14.3058 14.3887 14.4746 14.5161 14.7163 14.7888 14.8452 15.0082 15.0569 15.2592 15.3897 15.4345 15.6827 15.7252 15.8801 15.9919 16.0392 16.1505 16.2413 16.3017 16.3465 16.5394 16.6144 16.7337 16.8812 17.2119 17.2383 17.4387 17.7833 17.8501 17.9173 18.1319 18.5103 18.6532 18.7374 18.9179 19.1905 19.3775 19.5395 19.6552 19.7229 19.9145 19.9591 20.1227 20.2163 20.3404 20.5221 20.7089 20.7612 20.9244 20.9577 20.9818 21.1068 21.1943 21.2519 21.3506 21.5986 21.6713 21.8543 21.9814 22.1307 22.3645 22.4570 22.6969 22.8049 22.9818 23.1726 23.3050 23.5217 23.6196 23.7524 24.0204 24.0795 24.2235 24.4847 24.6306 24.7514 24.8794 24.9984 25.0806 25.2800 25.3480 25.5253 25.5930 25.6234 25.7654 26.0351 26.0838 26.5314 26.6908 26.8169 26.9882 27.1958 27.4118 27.5019 27.7774 27.8737 28.2519 28.3296 28.5520 28.7189 28.8678 29.0276 29.2152 29.2639 29.4016 29.4409 29.5025 29.5480 29.7929 29.9576 30.0503 30.3269 30.4570 30.5594 30.6993 30.8216 30.9936 31.1920 31.3135 31.4235 31.5966 31.7088 31.8490 32.2236 32.2867 32.4237 32.7047 32.9532 32.9933 33.1714 33.3532 33.5126 33.5784 33.9787 34.0991 34.1472 34.3295 34.5228 34.7360 35.0783 35.1891 35.3063 35.4023 35.4737 35.6238 35.8045 35.9260 36.1893 36.2555 36.4029 36.4834 36.7877 36.8171 37.1285 37.3706 37.5170 37.5690 37.7096 37.8183 37.9719 38.0594 38.2036 38.3081 38.3538 38.4462 38.7613 38.8002 38.9219 39.0655 39.2042 39.3567 39.5135 39.6538 39.8209 39.8983 39.9787 40.1258 40.1931 40.3716 40.5161 40.8971 41.0833 41.1626 41.3250 41.4634 41.6398 42.0619 42.1095 42.1883 42.4491 42.5618 42.6787 42.7086 43.1278 43.2567 43.4150 43.4952 43.7202 43.8446 43.9874 44.0774 44.1355 44.1758 44.3575 44.4372 44.4986 44.7107 44.8337 45.1076 45.1669 45.5304 45.6575 45.7855 45.9984 46.1232 46.1476 46.2965 46.4437 46.5903 46.7533 46.8958 47.1051 47.1671 47.6842 47.8016 47.9548 48.1034 48.4634 48.5725 48.6471 48.9578 49.0316 49.1145 49.2431 49.4057 49.6191 49.9241 50.2129 50.6085 50.7206 51.0225 51.3365 51.5303 51.7486 51.8431 52.1850 52.5454 52.8528 52.9527 53.2143 53.3009 53.4807 53.9350 54.3253 54.4864 54.7242 54.7941 55.1389 55.2778 55.4707 55.5755 55.7447 56.1340 56.4585 56.4989 56.6976 57.0656 57.2638 57.5258 57.6990 57.8792 58.2057 58.4975 58.6063 58.8997 59.3241 59.5982 59.8647 59.9373 60.3587 60.5896 60.9261 61.2287 61.8509 61.9692 62.4464 62.7334 62.9968 63.4296 63.7306 63.8614 64.1190 64.5262 64.6484 64.7996 65.2487 65.4285 65.5433 66.1727 66.1800 66.3680 66.5774 66.6897 66.8261 67.0130 67.1886 67.4361 67.5383 67.5856 67.7869 68.2011 68.3059 68.6679 68.9434 69.0291 69.3458 69.8448 70.1853 70.5586 70.7421 71.6541 72.0214 72.5278 72.7058 72.9541 73.1932 73.5121 73.9639 74.2906 74.5381 74.6278 74.6815 74.9231 75.1650 75.4193 75.5597 75.7710 75.9536 76.0397 76.1545 76.2875 76.6431 76.7615 76.8816 77.2324 77.4573 77.5148 77.6426 77.7757 77.9451 78.1658 78.2546 78.2801 78.4357 78.6769 78.8353 79.0448 79.2045 79.2601 79.3398 79.5115 79.6286 79.7237 79.8633 80.0538 80.3293 80.3651 80.6192 80.8296 81.1275 81.2748 81.5496 81.6425 81.8408 81.9307 82.0616 82.1820 82.4190 82.5307 82.5782 82.7766 82.8977 82.9697 83.1771 83.3281 83.4779 83.6799 83.7734 83.8521 84.1470 84.3679 84.5727 84.7128 84.7476 84.7796 85.0264 85.1009 85.2154 85.2751 85.3317 85.4876 85.7358 85.8242 85.8622 85.9710 86.0406 86.4157 86.5739 86.5981 86.8761 86.9418 87.1551 87.2622 87.5123 87.7751 87.8843 88.0002 88.0658 88.1673 88.3734 88.3886 88.5092 88.6926 88.8448 88.8980 89.1247 89.2050 89.3184 89.3367 89.4425 89.5290 89.5715 89.7947 89.9253 89.9516 90.2799 90.3522 90.6471 90.8078 91.0847 91.3877 91.5856 91.7380 91.8273 92.0362 92.0831 92.2796 92.3766 92.6622 92.7459 92.8485 92.9451 93.1517 93.2260 93.3138 93.3809 93.4347 93.5909 93.6571 93.7989 93.8696 94.0205 94.0571 94.3247 94.4756 94.6885 94.7637 94.9925 95.1439 95.2793 95.2975 95.4953 95.7337 95.8219 95.9091 96.0107 96.1623 96.2221 96.6352 96.8180 96.9929 97.0833 97.2553 97.3633 97.5503 97.6269 97.8316 98.1144 98.2619 98.3954 98.5400 98.8176 98.8503 98.8797 99.0173 99.2063 99.5159 99.6543 99.7507 99.9226 100.0999 100.2805 100.3960 100.7703 101.1436 101.4132 101.8193 102.0682 102.1189 102.2427 102.6726 102.8126 102.9169 103.0785 103.3182 103.5452 103.7730 104.1442 104.3755 104.7056 104.8141 104.9860 105.2013 105.4225 105.5457 105.6245 105.7005 105.8654 105.9772 106.1257 106.2719 106.4311 106.5739 106.6369 106.7083 106.8494 106.9569 107.0836 107.1239 107.3108 107.3667 107.4598 107.5225 107.5954 107.6909 107.7699 108.1121 108.1833 108.3552 108.5546 108.9426 109.1902 109.2869 109.3548 109.5142 109.7802 109.8925 110.0457 110.3186 110.3534 110.7682 111.0755 111.2114 111.4264 111.7516 111.8423 112.2377 112.3902 112.4618 112.7111 112.9060 113.4677 113.5826 113.6602 113.9554 114.1112 114.1429 114.2699 114.6840 114.8221 114.8905 115.3793 115.4740 115.6728 115.8295 116.0570 116.1518 116.2290 116.3820 116.3977 116.4968 116.7916 116.8718 117.1189 117.5992 117.7251 117.7530 117.9415 118.0830 118.3424 118.4558 118.6359 118.7418 118.8203 119.0140 119.1191 119.3857 119.5340 119.7662 119.9077 120.0503 120.2240 120.4218 120.7267 120.8601 121.0124 121.1358 121.1669 121.3486 121.4684 121.7121 121.9962 122.2369 122.4969 122.7711 122.8876 122.9749 123.3745 123.8949 124.0391 124.5668 124.7400 125.3834 125.5335 125.6625 125.7520 126.0920 126.3906 126.6325 126.8424 127.2773 127.4984 128.0158 128.5514 128.9413 129.1125 129.1965 129.4066 129.5950 129.7188 129.9054 130.0233 130.2456 130.4107 130.5133 130.7383 130.9288 131.0066 131.2547 131.6995 131.7305 131.9062 132.0046 132.1743 132.3492 132.5837 132.7551 132.9459 133.0503 133.4162 133.6287 134.0368 134.5884 134.6554 134.9167 135.4294 135.5458 135.9702 136.1491 136.3264 136.8347 137.0306 137.1942 137.8592 137.8954 138.3066 138.3957 138.5362 138.5623 138.7954 138.8873 139.2684 139.5500 140.0085 140.4354 140.5418 141.2692 141.3239 141.6424 142.2237 142.6040 143.1584 143.1872 143.6955 144.0661 144.1233 144.3503 144.4700 144.7880 144.9979 145.3986 145.9277 146.3475 146.8652 146.9206 147.2759 147.6081 147.7868 147.9703 148.0398 148.2326 148.3963 148.4881 148.7821 149.0512 149.1839 149.4748 149.7926 149.8774 150.3501 150.7760 151.0129 151.2341 151.7319 152.1936 152.5293 152.8912 153.4129 153.5999 153.9905 154.2986 154.4687 154.9499 155.2815 155.3982 155.8778 156.3259 156.7335 157.1697 157.3536 157.6817 157.9482 158.1726 158.8903 159.7436 159.9348 160.8670 161.1047 162.2089 163.3771 163.7212 164.4061 165.0014 165.7833 166.0771 167.0206 167.5071 168.1655 168.4625 169.2593 169.5184 171.1328 171.5836 172.9505 174.9038 175.9743 178.6933 179.6531 180.0693 181.8524 183.2574 185.3717 185.8086 187.1361 188.6933 189.0179 189.2372 190.3757 191.7330 192.8873 193.7792 194.5660 195.7032 201.5551 202.2872 203.0021 206.5451 207.4730 208.3542 617.8803 619.9278 625.6656 630.6368 631.3414 632.7214 633.1321 633.2248 634.1652 634.1927 634.7521 635.1569 636.6982 637.3076 639.5688 640.2158 647.5275 649.2122 655.9560 657.8734 891.3787 1212.9241 1215.0896 1215.4494 -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 O O O N C C 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 -0.351413 -0.338036 -0.345899 -0.410037 0.175289 0.021221 -0.294076 0.301351 -0.246038 -0.158459 0.254284 0.430793 -0.164945 -0.282887 0.305205 -0.265461 -0.261731 -0.202613 -0.089745 -0.002295 -0.196960 -0.123118 -0.153717 -0.196456 0.067185 0.124443 0.109358 0.103332 0.097976 0.096744 0.143575 0.144869 0.158889 0.148307 0.146562 0.147217 0.156449 0.166098 0.141204 0.160242 0.160446 0.162563 0.160283 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 O O O N C C 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 8.3514 8.3380 8.3459 7.4100 5.8247 5.9788 6.2941 5.6986 6.2460 6.1585 5.7457 5.5692 6.1649 6.2829 5.6948 6.2655 6.2617 6.2026 6.0897 6.0023 6.1970 6.1231 6.1537 6.1965 0.9328 0.8756 0.8906 0.8967 0.9020 0.9033 0.8564 0.8551 0.8411 0.8517 0.8534 0.8528 0.8436 0.8339 0.8588 0.8398 0.8396 0.8374 0.8397 8.0000 8.0000 8.0000 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 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 -0.3514 -0.3380 -0.3459 -0.4100 0.1753 0.0212 -0.2941 0.3014 -0.2460 -0.1585 0.2543 0.4308 -0.1649 -0.2829 0.3052 -0.2655 -0.2617 -0.2026 -0.0897 -0.0023 -0.1970 -0.1231 -0.1537 -0.1965 0.0672 0.1244 0.1094 0.1033 0.0980 0.0967 0.1436 0.1449 0.1589 0.1483 0.1466 0.1472 0.1564 0.1661 0.1412 0.1602 0.1604 0.1626 0.1603 2.0475 2.0795 2.0488 2.9675 3.6927 3.8764 3.9598 3.7727 4.0210 3.8162 3.7042 3.8811 3.9593 4.0648 3.6687 3.9528 3.9971 3.8924 3.8846 4.0447 3.8590 3.8836 3.8946 3.9008 1.0493 1.0082 1.0007 1.0045 1.0049 1.0122 1.0104 1.0049 0.9931 1.0089 1.0068 1.0086 0.9983 0.9870 0.9948 0.9917 0.9881 0.9893 0.9898 2.0475 2.0795 2.0488 2.9675 3.6927 3.8764 3.9598 3.7727 4.0210 3.8162 3.7042 3.8811 3.9593 4.0648 3.6687 3.9528 3.9971 3.8924 3.8846 4.0447 3.8590 3.8836 3.8946 3.9008 1.0493 1.0082 1.0007 1.0045 1.0049 1.0122 1.0104 1.0049 0.9931 1.0089 1.0068 1.0086 0.9983 0.9870 0.9948 0.9917 0.9881 0.9893 0.9898 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.9071 1.0442 0.8289 1.1252 0.8917 0.9586 1.3602 1.4547 0.9298 0.9534 0.9981 0.9674 1.0230 0.9866 0.9886 0.9843 1.3731 1.3173 1.4856 0.1012 0.9831 1.4048 0.9754 1.3493 1.4353 1.3139 0.9729 0.9761 1.3657 1.3400 1.4910 0.9861 1.4431 0.9853 1.4146 0.9707 1.3353 0.9707 1.4697 0.9778 0.9772 1.3976 0.9797 1.4174 0.9758 0.9833 0 5 0 7 1 4 1 11 2 10 2 14 3 11 3 19 4 5 4 6 4 24 5 25 5 26 6 27 6 28 6 29 7 8 7 9 8 12 8 13 8 30 9 13 9 31 10 12 10 13 11 15 12 32 13 33 14 16 14 17 15 18 15 34 16 21 16 35 17 22 17 36 18 20 18 37 19 20 19 38 20 39 21 23 21 40 22 23 22 41 23 42 -0.017650503 -1054.084743192673 6.37871 -5.47893 0.89978 -2.49133 1.82304 -0.66829 -2.67325 2.59211 -0.08114 1.12374 2.85633