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 N C 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 H H 1 2 2 2 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 3 266.23139999999984 AuxInfo=1/0/N:8,22,20,21,15,14,11,13,18,19,16,12,10,7,9,6,2,17,5,3,4,1/E:(3,4)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3,21.3/rA:43nNCC3C3C3CC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s1;s3;s1;s4;s5;s7s10;s5;s6;s9;s12s14;s13;s16;s17;s17;s18;s19;s20s21;s2;s2;s6;s6;s7;s8;s8;s8;s9;s10;s11;s12;s13;s14;s15;s16;s18;s19;s20;s21;s22;/rC:-1.9333,-1.4474,-.2685;-2.1504,-.2182,.4861;-2.2346,1.0033,-.3879;-1.0725,1.547,-1.0117;-1.2016,2.6949,-1.8405;-1.5902,-2.5459,.6312;-3.445,1.6161,-.5896;-3.1152,-1.7957,-1.0317;.221,1.0001,-.825;-2.4744,3.2855,-2.0224;-3.5721,2.7593,-1.4039;-.052,3.2378,-2.4618;-.3118,-2.3076,1.3859;1.3165,1.5533,-1.4304;1.181,2.6804,-2.265;.8796,-2.2433,.7888;2.1674,-1.9509,1.4245;2.3528,-1.9339,2.8109;3.2649,-1.6636,.6091;3.59,-1.6327,3.3555;4.504,-1.3583,1.1544;4.6717,-1.3411,2.5315;-1.3277,-.0985,1.1949;-3.0672,-.2832,1.0935;-1.4945,-3.4487,.0226;-2.4007,-2.7446,1.3494;-4.3283,1.2102,-.1106;-4.0058,-1.9513,-.4038;-2.9378,-2.7147,-1.5919;-3.3522,-1.0159,-1.7551;.3518,.1328,-.1931;-2.5616,4.1622,-2.6528;-4.5452,3.2136,-1.5366;-.1656,4.1095,-3.0951;-.3955,-2.1539,2.4567;2.2948,1.1182,-1.2692;2.0541,3.104,-2.7437;.928,-2.387,-.2876;1.5296,-2.1659,3.4747;3.1417,-1.6774,-.4677;3.7132,-1.6281,4.4309;5.3382,-1.1354,.5019;5.6365,-1.1063,2.9617; 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 1309 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 154 Dim 976 ENuc 1648.5667380989 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 4.003e-06 Time for diagonalization 0.401 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.218 sec Total time needed 0.623 sec 7 6 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 1 1 266.23139999999984 AuxInfo=1/0/N:8,22,20,21,15,14,11,13,18,19,16,12,10,7,9,6,2,17,5,3,4,1/E:(3,4)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3,21.3/rA:43nNCC3C3C3CC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s1;s3;s1;s4;s5;s7s10;s5;s6;s9;s12s14;s13;s16;s17;s17;s18;s19;s20s21;s2;s2;s6;s6;s7;s8;s8;s8;s9;s10;s11;s12;s13;s14;s15;s16;s18;s19;s20;s21;s22;/rC:-1.9333,-1.4474,-.2685;-2.1504,-.2182,.4861;-2.2346,1.0033,-.3879;-1.0725,1.547,-1.0117;-1.2016,2.6949,-1.8405;-1.5902,-2.5459,.6312;-3.445,1.6161,-.5896;-3.1152,-1.7957,-1.0317;.221,1.0001,-.825;-2.4744,3.2855,-2.0224;-3.5721,2.7593,-1.4039;-.052,3.2378,-2.4618;-.3118,-2.3076,1.3859;1.3165,1.5533,-1.4304;1.181,2.6804,-2.265;.8796,-2.2433,.7888;2.1674,-1.9509,1.4245;2.3528,-1.9339,2.8109;3.2649,-1.6636,.6091;3.59,-1.6327,3.3555;4.504,-1.3583,1.1544;4.6717,-1.3411,2.5315;-1.3277,-.0985,1.1949;-3.0672,-.2832,1.0935;-1.4945,-3.4487,.0226;-2.4007,-2.7446,1.3494;-4.3283,1.2102,-.1106;-4.0058,-1.9513,-.4038;-2.9378,-2.7147,-1.5919;-3.3522,-1.0159,-1.7551;.3518,.1328,-.1931;-2.5616,4.1622,-2.6528;-4.5452,3.2136,-1.5366;-.1656,4.1095,-3.0951;-.3955,-2.1539,2.4567;2.2948,1.1182,-1.2692;2.0541,3.104,-2.7437;.928,-2.387,-.2876;1.5296,-2.1659,3.4747;3.1417,-1.6774,-.4677;3.7132,-1.6281,4.4309;5.3382,-1.1354,.5019;5.6365,-1.1063,2.9617; 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" 266.23139999999984 AuxInfo=1/0/N:8,22,20,21,15,14,11,13,18,19,16,12,10,7,9,6,2,17,5,3,4,1/E:(3,4)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3,21.3/rA:43nNCC3C3C3CC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s1;s3;s1;s4;s5;s7s10;s5;s6;s9;s12s14;s13;s16;s17;s17;s18;s19;s20s21;s2;s2;s6;s6;s7;s8;s8;s8;s9;s10;s11;s12;s13;s14;s15;s16;s18;s19;s20;s21;s22;/rC:-1.9333,-1.4474,-.2685;-2.1504,-.2182,.4861;-2.2346,1.0033,-.3879;-1.0725,1.547,-1.0117;-1.2016,2.6949,-1.8405;-1.5902,-2.5459,.6312;-3.445,1.6161,-.5896;-3.1152,-1.7957,-1.0317;.221,1.0001,-.825;-2.4744,3.2855,-2.0224;-3.5721,2.7593,-1.4039;-.052,3.2378,-2.4618;-.3118,-2.3076,1.3859;1.3165,1.5533,-1.4304;1.181,2.6804,-2.265;.8796,-2.2433,.7888;2.1674,-1.9509,1.4245;2.3528,-1.9339,2.8109;3.2649,-1.6636,.6091;3.59,-1.6327,3.3555;4.504,-1.3583,1.1544;4.6717,-1.3411,2.5315;-1.3277,-.0985,1.1949;-3.0672,-.2832,1.0935;-1.4945,-3.4487,.0226;-2.4007,-2.7446,1.3494;-4.3283,1.2102,-.1106;-4.0058,-1.9513,-.4038;-2.9378,-2.7147,-1.5919;-3.3522,-1.0159,-1.7551;.3518,.1328,-.1931;-2.5616,4.1622,-2.6528;-4.5452,3.2136,-1.5366;-.1656,4.1095,-3.0951;-.3955,-2.1539,2.4567;2.2948,1.1182,-1.2692;2.0541,3.104,-2.7437;.928,-2.387,-.2876;1.5296,-2.1659,3.4747;3.1417,-1.6774,-.4677;3.7132,-1.6281,4.4309;5.3382,-1.1354,.5019;5.6365,-1.1063,2.9617; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM N C H 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 2481 GEPOL Volume 2121.5705 GEPOL Surface-area 1191.7238 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -867.66945379 1648.56673810 -2516.23619189 -4447.65168885 1931.41549696 -0.02179008 -1731.29115845 863.62170465 2.00468695 77.000032482519 77.000032482519 154.000064965039 -88.218172278122 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -392.2603 -280.0884 -280.0821 -280.0212 -279.9925 -279.9758 -279.9019 -279.7104 -279.6901 -279.6881 -279.6791 -279.6678 -279.6671 -279.6646 -279.6589 -279.6546 -279.6476 -279.6472 -279.6468 -279.6275 -279.6095 -279.5745 -28.4711 -27.1511 -26.7384 -25.6821 -24.9260 -24.5115 -23.5189 -23.4333 -23.3313 -23.0202 -21.9214 -21.6198 -20.0629 -19.8175 -19.6751 -19.4496 -19.0545 -18.5053 -17.6790 -16.9275 -16.7830 -16.5980 -16.2589 -15.7067 -15.6652 -15.3110 -15.1137 -14.8745 -14.7255 -14.4140 -14.1975 -14.0165 -13.9423 -13.6978 -13.4697 -13.4152 -13.2606 -13.1854 -12.8840 -12.7076 -12.3268 -12.2733 -12.0487 -11.7500 -11.6580 -11.5249 -11.4743 -11.2702 -10.6521 -10.2305 -9.3664 -9.0191 -8.5414 -8.3765 -8.0620 0.5733 0.8689 1.4303 1.7155 2.6278 3.1792 3.5521 3.7582 4.0183 4.1280 4.2814 4.4587 4.5764 4.6876 4.7696 4.9637 5.0741 5.1068 5.2270 5.3542 5.4843 5.6937 5.7580 5.9195 5.9864 6.1137 6.1921 6.4222 6.5938 6.6630 6.7508 6.8798 7.0447 7.1007 7.4285 7.4665 7.6153 7.7576 7.9041 7.9715 8.0143 8.0782 8.3553 8.4089 8.4908 8.6386 8.6994 8.7248 8.7913 8.9839 9.0520 9.1756 9.4625 9.6581 9.7396 9.8737 10.0042 10.0518 10.1170 10.1665 10.2920 10.3177 10.5160 10.5405 10.7290 10.9115 11.0261 11.0433 11.1596 11.3833 11.6944 11.7257 11.7840 11.8204 12.0135 12.0457 12.1750 12.3122 12.3640 12.4860 12.6535 12.7693 12.8551 12.9731 13.0340 13.1478 13.3182 13.3799 13.5339 13.6427 13.6679 13.8108 13.8647 13.9808 14.0863 14.2311 14.3313 14.4247 14.5935 14.6711 14.7467 14.8606 14.9393 15.0414 15.1831 15.2452 15.3860 15.5056 15.6740 15.7516 15.8214 15.8892 16.0304 16.0710 16.1919 16.2406 16.5429 16.7043 16.7718 16.9045 16.9639 17.0239 17.2768 17.3949 17.6398 17.9328 18.0736 18.1286 18.2976 18.4810 18.6244 18.8193 19.1709 19.3307 19.4449 19.5628 19.7912 19.8649 20.0470 20.1790 20.3066 20.4827 20.6927 20.7394 20.9162 21.0771 21.2164 21.2759 21.4144 21.4457 21.6736 21.7857 21.8525 22.0346 22.0763 22.1363 22.3260 22.5499 22.5770 22.6471 22.7230 22.8331 23.1523 23.3084 23.4872 23.6205 23.7631 23.9988 24.1238 24.1625 24.3668 24.4742 24.7639 24.8765 24.9349 25.1000 25.1648 25.5024 25.6001 25.6878 25.8234 25.8858 26.1856 26.3789 26.7127 26.8471 27.0314 27.0814 27.2090 27.4377 27.5271 27.7226 27.9055 28.0370 28.3256 28.3446 28.4915 28.6955 28.7333 28.9337 29.0772 29.1671 29.3778 29.4182 29.5681 29.7146 29.8336 30.0241 30.1339 30.2741 30.5985 30.7480 30.9909 31.2562 31.4019 31.5184 31.7477 31.9353 32.1564 32.2083 32.5173 32.5890 32.6767 32.8707 33.0039 33.1227 33.3377 33.4860 33.6210 33.7338 33.9613 34.0684 34.1841 34.3923 34.6728 34.7412 34.9893 35.1640 35.2629 35.3994 35.6129 35.7229 35.8786 36.0260 36.1366 36.3524 36.4431 36.5954 36.6708 36.8768 36.9293 37.0809 37.2720 37.3576 37.5444 37.6576 37.8246 38.0467 38.0632 38.2084 38.3741 38.5144 38.6252 38.7053 38.9121 39.0351 39.1633 39.2459 39.4826 39.5851 39.6752 39.9623 40.0454 40.0658 40.1136 40.3895 40.6034 40.7482 41.0457 41.3313 41.3708 41.5422 41.5960 41.8157 42.0033 42.1836 42.2944 42.3630 42.4570 42.4833 42.6761 42.8711 42.9651 43.0811 43.3606 43.4151 43.8506 43.9412 44.0459 44.2538 44.3507 44.5861 44.7490 44.8230 45.1768 45.3653 45.4175 45.5686 45.7477 45.9029 46.1921 46.2882 46.4891 46.6267 46.7333 46.9181 47.0072 47.0929 47.5423 47.7313 47.8978 48.0585 48.2954 48.5404 48.6064 48.6886 48.9132 49.1443 49.2184 49.4033 49.5105 49.8766 49.9749 50.1324 50.3113 50.5048 50.7904 50.9898 51.1559 51.2889 51.4442 51.7401 51.8887 52.2953 52.4801 52.9266 53.1331 53.2662 53.3829 53.9210 54.0984 54.5771 54.6511 54.9655 55.3389 55.6932 55.7954 56.1353 56.2232 56.6470 57.0942 57.2694 57.4176 57.7351 57.8159 57.8876 58.1071 58.3615 58.4467 58.8769 59.1012 59.4107 59.5530 59.8019 60.1136 60.2477 60.3871 60.8234 61.0661 61.2664 61.6283 62.4849 62.6072 63.0682 63.3077 63.7866 63.9819 64.1750 64.4971 64.8468 65.1601 65.3831 65.5393 65.6855 65.9217 66.4685 66.4895 66.6186 66.8807 67.1787 67.4729 67.6457 67.7428 68.4019 68.5384 68.5630 69.1219 69.2242 69.3577 69.7369 69.8843 71.0048 71.1473 71.6916 71.9343 72.2732 72.5775 73.3462 73.4121 73.7684 73.9149 74.1198 74.5631 74.6639 75.0004 75.1727 75.5421 75.5968 75.7429 76.0406 76.1458 76.2179 76.4677 76.5770 76.7085 76.9436 77.0696 77.2126 77.2494 77.5215 77.5580 77.6681 77.9209 78.0126 78.2395 78.4258 78.6083 78.9396 79.0418 79.3748 79.5266 79.7018 79.7274 79.8986 79.9498 80.0818 80.3724 80.4069 80.5349 80.6037 81.1899 81.3312 81.5587 81.7284 81.7698 81.9775 82.1849 82.2338 82.3748 82.5327 82.7034 82.7414 82.9987 83.0211 83.1791 83.2801 83.3559 83.4952 83.5287 83.8754 83.9711 84.0597 84.1485 84.5204 84.6976 84.7853 84.8636 84.9151 85.1267 85.2688 85.4351 85.5802 85.6554 85.7782 85.9262 85.9385 86.0937 86.1098 86.2137 86.4000 86.5903 86.7396 86.8262 86.8844 86.9693 87.2509 87.5803 87.6325 87.7676 88.0940 88.2602 88.3201 88.4028 88.6441 88.8106 88.9234 89.0706 89.2585 89.3485 89.3852 89.4382 89.5526 89.6716 89.8114 89.9487 90.1611 90.3166 90.4982 90.6817 90.8740 90.9301 91.0129 91.4190 91.6460 91.8334 91.9621 92.0752 92.2897 92.3231 92.3711 92.5494 92.8351 92.9005 93.0995 93.2801 93.6012 93.6549 93.7654 93.8641 94.0116 94.2021 94.2970 94.3383 94.5370 94.6752 94.9248 94.9852 95.0876 95.2722 95.3817 95.5561 95.8103 95.8936 96.1487 96.2707 96.3767 96.4577 96.5408 96.5685 96.7860 96.8503 97.1042 97.2280 97.3083 97.6294 97.6790 97.7754 97.9061 98.1486 98.1960 98.6095 98.6964 98.8092 98.9299 99.0692 99.1702 99.3503 99.4664 99.5218 99.8897 99.9922 100.1263 100.2894 100.3987 100.6724 100.9579 101.0278 101.2599 101.5465 101.7005 101.8966 102.0548 102.1577 102.4370 102.6506 102.7638 103.0217 103.2639 103.4117 103.7338 103.8405 104.0371 104.2137 104.2791 104.5418 104.6946 104.8267 105.0362 105.1484 105.2244 105.3865 105.5155 105.5695 105.8233 105.8642 105.8954 106.0914 106.2765 106.4308 106.6103 106.9264 107.0407 107.1544 107.3182 107.4307 107.4663 107.6723 107.7199 108.0177 108.1584 108.3049 108.5219 108.8805 109.0823 109.1651 109.2808 109.4152 109.5022 109.9360 110.1460 110.2156 110.3856 110.5982 110.8973 111.0409 111.2313 111.3273 111.5716 111.7929 111.9353 112.1082 112.4481 112.4612 112.8070 113.0022 113.1416 113.3230 113.4498 113.6057 113.8745 113.8771 114.3001 114.3661 114.6237 114.7647 115.0076 115.1661 115.3660 115.4753 115.6874 115.8631 115.9209 116.1193 116.3396 116.4514 116.4939 116.6722 116.9207 116.9587 117.0727 117.2048 117.4487 117.6825 117.7986 117.8560 118.0163 118.2476 118.4028 118.4671 118.5527 118.9014 119.0471 119.1643 119.3254 119.3994 119.5112 119.6019 119.8723 120.0536 120.1322 120.2885 120.4408 120.5560 120.6758 120.8569 121.0341 121.2754 121.4921 121.5440 121.8319 121.9593 122.0966 122.4835 122.5422 122.6024 122.9045 123.3502 123.6201 123.8877 124.1394 124.2329 124.7986 124.9994 125.1920 125.2782 125.4356 125.8638 126.5011 126.5483 126.9450 127.0741 127.7752 128.0198 128.5485 128.7093 129.0128 129.1615 129.3089 129.3820 129.6835 129.9220 130.0385 130.3377 130.4059 130.5550 131.0707 131.2740 131.3256 131.5735 131.9545 132.1879 132.3681 132.4092 132.5110 132.6946 132.9547 133.3555 133.5897 133.8293 133.9477 134.1886 134.4658 134.6431 134.8494 135.1351 135.6019 135.9821 136.0627 136.2138 136.5525 137.1283 137.6566 138.0416 138.0707 138.1947 138.4416 138.7192 138.7724 138.9675 139.1460 139.8304 139.8600 140.3060 140.3669 140.7083 141.1667 141.4346 141.5538 141.7746 142.3816 142.8252 143.3623 143.7792 143.8985 144.2644 144.3150 144.7733 144.8805 145.2755 145.3953 145.5817 145.7827 146.2441 146.5617 146.8631 147.0762 147.3960 147.6316 147.9115 148.2119 148.4070 148.6268 148.8147 148.8450 149.0940 149.3600 149.5211 149.6652 150.0473 150.4912 150.7202 150.7670 151.3415 151.6602 152.4862 152.5710 152.8469 153.6976 153.9546 154.4651 154.8593 155.0765 155.6533 156.1717 156.3344 156.9126 157.1218 157.5283 157.7258 157.8865 158.1381 158.6504 159.1180 159.3494 159.6635 160.1665 160.5213 161.3222 161.8992 162.3458 162.8022 163.8535 165.8957 166.0707 166.8979 167.4110 168.2006 168.5193 168.8599 170.5380 171.5477 171.7261 172.2558 173.4874 178.4767 187.1850 188.3400 617.7497 622.3690 629.9580 631.5502 633.0962 633.8457 634.4276 634.8668 635.5002 635.5753 636.6479 637.5771 638.7063 639.6317 640.7403 643.2054 645.4285 648.5517 651.2994 659.8577 664.5323 897.3920 -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 N C 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 H H -0.222247 -0.041843 0.027018 -0.098455 -0.017335 -0.070053 -0.142651 -0.221345 -0.196809 -0.145650 -0.141694 -0.110216 -0.120772 -0.177220 -0.148422 -0.124344 0.085340 -0.223192 -0.214927 -0.154262 -0.156739 -0.165910 0.123194 0.105341 0.101994 0.097976 0.135065 0.080975 0.105273 0.106635 0.139403 0.144119 0.158016 0.143288 0.135551 0.154754 0.159162 0.122584 0.143863 0.143333 0.159707 0.159584 0.161908 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 N C 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 H H 7.2222 6.0418 5.9730 6.0985 6.0173 6.0701 6.1427 6.2213 6.1968 6.1456 6.1417 6.1102 6.1208 6.1772 6.1484 6.1243 5.9147 6.2232 6.2149 6.1543 6.1567 6.1659 0.8768 0.8947 0.8980 0.9020 0.8649 0.9190 0.8947 0.8934 0.8606 0.8559 0.8420 0.8567 0.8644 0.8452 0.8408 0.8774 0.8561 0.8567 0.8403 0.8404 0.8381 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 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 -0.2222 -0.0418 0.0270 -0.0985 -0.0173 -0.0701 -0.1427 -0.2213 -0.1968 -0.1456 -0.1417 -0.1102 -0.1208 -0.1772 -0.1484 -0.1243 0.0853 -0.2232 -0.2149 -0.1543 -0.1567 -0.1659 0.1232 0.1053 0.1020 0.0980 0.1351 0.0810 0.1053 0.1066 0.1394 0.1441 0.1580 0.1433 0.1356 0.1548 0.1592 0.1226 0.1439 0.1433 0.1597 0.1596 0.1619 2.7895 3.7160 3.5014 3.9275 3.8195 3.9235 3.8914 3.9684 3.9467 3.9257 3.9040 3.8785 3.7801 3.9386 3.9020 3.8150 3.5820 3.9671 3.9322 3.8986 3.9005 3.8927 0.9902 1.0161 0.9972 1.0063 1.0096 1.0033 0.9981 0.9913 1.0144 1.0052 0.9904 1.0052 1.0015 0.9951 0.9902 1.0261 1.0111 1.0089 0.9914 0.9911 0.9891 2.7895 3.7160 3.5014 3.9275 3.8195 3.9235 3.8914 3.9684 3.9467 3.9257 3.9040 3.8785 3.7801 3.9386 3.9020 3.8150 3.5820 3.9671 3.9322 3.8986 3.9005 3.8927 0.9902 1.0161 0.9972 1.0063 1.0096 1.0033 0.9981 0.9913 1.0144 1.0052 0.9904 1.0052 1.0015 0.9951 0.9902 1.0261 1.0111 1.0089 0.9914 0.9911 0.9891 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.8326 0.9581 0.9696 0.8681 1.0192 0.9867 1.1831 1.4960 1.3256 1.2709 1.2258 1.2532 0.9456 0.9794 1.0073 1.2915 0.9891 0.9835 0.9892 0.9835 1.5972 0.9423 1.5773 0.9697 0.9853 1.5610 0.9734 1.8354 0.9849 1.2775 0.9810 0.9830 0.9620 0.9979 1.3473 1.3396 1.4704 0.9781 1.4427 0.9896 1.3861 0.9828 1.4155 0.9837 0.9799 0 1 0 5 0 7 1 2 1 22 1 23 2 3 2 6 3 4 3 8 4 9 4 11 5 12 5 24 5 25 6 10 6 26 7 27 7 28 7 29 8 13 8 30 9 10 9 31 10 32 11 14 11 33 12 15 12 34 13 14 13 35 14 36 15 16 15 37 16 17 16 18 17 19 17 38 18 20 18 39 19 21 19 40 20 21 20 41 21 42 -0.020077161 -867.689530954201 -5.42782 5.01166 -0.41616 -7.06675 6.88027 -0.18648 1.53067 -1.18827 0.34240 0.57027 1.44950