Orca 5.0.2 RELEASE 1 2 3 4 5 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 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 S S O O O O N N N N 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 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 352.30419999999975 AuxInfo=1/0/N:24,23,22,21,16,15,14,13,12,11,18,17,20,19,8,7,10,9,6,5,4,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.2,19.1,20.1,23.1,24.1/rA:41nS1S1OOO1O1NNN2NC3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s7;s8s11;s11;s12;s13;s14s15;s1s7s9;s2s8s10;s3s5s9;s4s6s10;s3;s4;s21;s22;s13;s14;s7;s8;s15;s16;s10;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;/rC:.549,-2.1411,2.4875;-.4707,1.5123,-2.4777;1.0259,-2.2338,-1.7507;2.8559,2.2142,.8056;2.0427,-.9391,-.2317;.9388,1.6757,1.8451;-1.6349,-.9971,1.6046;-1.0862,1.3123,.1216;-.188,-1.5288,-.0568;1.0203,2.0756,-.411;-2.592,-.4701,.7227;-2.3244,.6707,-.0455;-3.8595,-1.0418,.6623;-3.3109,1.1996,-.8679;-4.8415,-.5088,-.1569;-4.5628,.6088,-.9313;-.4138,-1.5069,1.2381;-.2124,1.6169,-.8385;1.0318,-1.5275,-.597;1.5655,1.9545,.8436;2.2134,-2.2351,-2.5409;3.6142,2.0489,2.0218;2.0063,-3.2077,-3.6767;3.9389,.5993,2.2945;-4.0673,-1.9193,1.2617;-3.1031,2.0918,-1.4404;-1.9593,-1.2609,2.5223;-.7197,1.3179,1.0714;-5.8198,-.9694,-.1932;-5.3238,1.0354,-1.5708;1.6602,2.2904,-1.1647;3.0764,-2.5349,-1.942;2.4096,-1.2304,-2.9261;3.0855,2.5094,2.8566;4.5226,2.6212,1.8464;1.8273,-4.2185,-3.3084;1.1686,-2.9182,-4.3119;2.9007,-3.2357,-4.2987;4.5754,.5492,3.1784;3.0515,-.0026,2.492;4.4878,.1529,1.4656; 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 1367 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 194 Dim 1004 ENuc 2535.4230263387 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 6.013e-06 Time for diagonalization 0.422 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.394 sec Total time needed 0.823 sec 16 16 8 8 8 8 7 7 7 7 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 1 352.30419999999975 AuxInfo=1/0/N:24,23,22,21,16,15,14,13,12,11,18,17,20,19,8,7,10,9,6,5,4,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.2,19.1,20.1,23.1,24.1/rA:41nS1S1OOO1O1NNN2NC3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s7;s8s11;s11;s12;s13;s14s15;s1s7s9;s2s8s10;s3s5s9;s4s6s10;s3;s4;s21;s22;s13;s14;s7;s8;s15;s16;s10;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;/rC:.549,-2.1411,2.4875;-.4707,1.5123,-2.4777;1.0259,-2.2338,-1.7507;2.8559,2.2142,.8056;2.0427,-.9391,-.2317;.9388,1.6757,1.8451;-1.6349,-.9971,1.6046;-1.0862,1.3123,.1216;-.188,-1.5288,-.0568;1.0203,2.0756,-.411;-2.592,-.4701,.7227;-2.3244,.6707,-.0455;-3.8595,-1.0418,.6623;-3.3109,1.1996,-.8679;-4.8415,-.5088,-.1569;-4.5628,.6088,-.9313;-.4138,-1.5069,1.2381;-.2124,1.6169,-.8385;1.0318,-1.5275,-.597;1.5655,1.9545,.8436;2.2134,-2.2351,-2.5409;3.6142,2.0489,2.0218;2.0063,-3.2077,-3.6767;3.9389,.5993,2.2945;-4.0673,-1.9193,1.2617;-3.1031,2.0918,-1.4404;-1.9593,-1.2609,2.5223;-.7197,1.3179,1.0714;-5.8198,-.9694,-.1932;-5.3238,1.0354,-1.5708;1.6602,2.2904,-1.1647;3.0764,-2.5349,-1.942;2.4096,-1.2304,-2.9261;3.0855,2.5094,2.8566;4.5226,2.6212,1.8464;1.8273,-4.2185,-3.3084;1.1686,-2.9182,-4.3119;2.9007,-3.2357,-4.2987;4.5754,.5492,3.1784;3.0515,-.0026,2.492;4.4878,.1529,1.4656; -1 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" 352.30419999999975 AuxInfo=1/0/N:24,23,22,21,16,15,14,13,12,11,18,17,20,19,8,7,10,9,6,5,4,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.2,19.1,20.1,23.1,24.1/rA:41nS1S1OOO1O1NNN2NC3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s7;s8s11;s11;s12;s13;s14s15;s1s7s9;s2s8s10;s3s5s9;s4s6s10;s3;s4;s21;s22;s13;s14;s7;s8;s15;s16;s10;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;/rC:.549,-2.1411,2.4875;-.4707,1.5123,-2.4777;1.0259,-2.2338,-1.7507;2.8559,2.2142,.8056;2.0427,-.9391,-.2317;.9388,1.6757,1.8451;-1.6349,-.9971,1.6046;-1.0862,1.3123,.1216;-.188,-1.5288,-.0568;1.0203,2.0756,-.411;-2.592,-.4701,.7227;-2.3244,.6707,-.0455;-3.8595,-1.0418,.6623;-3.3109,1.1996,-.8679;-4.8415,-.5088,-.1569;-4.5628,.6088,-.9313;-.4138,-1.5069,1.2381;-.2124,1.6169,-.8385;1.0318,-1.5275,-.597;1.5655,1.9545,.8436;2.2134,-2.2351,-2.5409;3.6142,2.0489,2.0218;2.0063,-3.2077,-3.6767;3.9389,.5993,2.2945;-4.0673,-1.9193,1.2617;-3.1031,2.0918,-1.4404;-1.9593,-1.2609,2.5223;-.7197,1.3179,1.0714;-5.8198,-.9694,-.1932;-5.3238,1.0354,-1.5708;1.6602,2.2904,-1.1647;3.0764,-2.5349,-1.942;2.4096,-1.2304,-2.9261;3.0855,2.5094,2.8566;4.5226,2.6212,1.8464;1.8273,-4.2185,-3.3084;1.1686,-2.9182,-4.3119;2.9007,-3.2357,-4.2987;4.5754,.5492,3.1784;3.0515,-.0026,2.492;4.4878,.1529,1.4656; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM S O N C H 2.4900 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 2348 GEPOL Volume 2615.4911 GEPOL Surface-area 1392.0162 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1860.37732560 2535.42302634 -4395.80035194 -7624.12879954 3228.32844760 -0.13012254 -3715.02783010 1854.65050450 2.00308782 96.999871320946 96.999871320946 193.999742641892 -138.324044907852 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -2419.0130 -2418.2499 -524.9096 -524.0816 -523.3444 -522.3808 -393.9538 -393.6660 -392.9986 -391.3603 -284.4623 -283.3937 -283.2547 -282.3363 -281.1332 -281.0300 -280.9640 -280.7780 -279.8003 -279.7567 -279.7342 -279.6961 -279.1889 -279.1180 -217.5970 -216.8199 -161.9187 -161.7885 -161.6979 -161.1411 -160.9976 -160.9402 -34.1939 -33.0622 -31.6221 -30.6165 -30.3960 -29.6556 -28.6755 -27.3490 -26.3487 -24.6197 -24.0868 -23.7363 -23.6048 -23.2307 -22.0329 -21.3551 -20.7709 -20.4916 -19.7936 -19.4012 -19.2799 -18.7260 -18.2278 -17.9141 -17.6587 -17.3938 -16.7957 -16.6345 -16.3875 -15.9276 -15.8099 -15.6882 -15.3682 -15.2441 -15.0256 -14.6475 -14.3810 -14.2746 -13.9746 -13.7070 -13.5799 -13.2720 -13.1883 -13.0033 -12.9834 -12.7920 -12.7253 -12.4807 -12.2461 -12.1231 -11.8975 -11.8627 -11.3700 -11.1152 -10.8631 -10.8139 -10.5711 -9.8420 -9.3854 -9.3248 -8.8058 -8.5178 -8.3697 -7.8249 -7.8035 0.8217 1.2914 1.9324 2.4244 3.2093 3.4763 3.8007 3.8845 4.0440 4.1484 4.2322 4.3491 4.5375 4.7901 5.0257 5.0803 5.1675 5.2147 5.2506 5.4388 5.5661 5.6072 5.7316 5.8155 5.8507 5.9049 6.1694 6.2536 6.4141 6.6626 6.6955 6.7482 7.0257 7.2228 7.2717 7.4339 7.5246 7.5834 7.7415 7.9612 8.0059 8.2276 8.2819 8.4338 8.4535 8.6616 8.8249 8.9432 9.0324 9.1301 9.1614 9.3130 9.4553 9.6060 9.6082 9.7648 9.8649 10.0314 10.2422 10.3148 10.4219 10.6298 10.8022 10.8124 11.0350 11.2269 11.4553 11.4881 11.6472 11.7381 11.9055 12.0292 12.1287 12.1758 12.1904 12.3292 12.4578 12.5271 12.6622 12.7637 12.9375 13.0626 13.1369 13.1893 13.2963 13.4435 13.5557 13.6468 13.7076 13.7162 13.8495 13.9529 14.0062 14.1644 14.1729 14.2952 14.4606 14.5251 14.6157 14.7656 14.8865 14.8921 15.0261 15.1351 15.2263 15.4231 15.5422 15.6468 15.7189 15.8725 16.0786 16.1623 16.1706 16.3941 16.4649 16.5713 16.6363 16.8265 16.9137 17.0878 17.4893 17.5512 17.6615 17.7547 17.9198 18.0751 18.3228 18.5516 18.6097 18.7499 18.7931 18.8674 19.0065 19.0740 19.3730 19.6202 19.8561 20.0410 20.1467 20.1979 20.3670 20.5504 20.6160 20.6914 20.8959 20.9999 21.1801 21.3633 21.3991 21.6504 21.8051 22.0469 22.1972 22.2485 22.3760 22.7605 22.8153 22.9327 23.1947 23.2490 23.3394 23.3763 23.5035 23.6525 23.7820 24.0310 24.0689 24.4816 24.5806 24.8268 24.9620 25.1168 25.1953 25.5552 25.6666 25.8139 25.8389 26.0216 26.0802 26.2805 26.6249 26.7213 26.8184 26.9292 27.1343 27.1789 27.4492 27.5001 27.8115 28.0555 28.2356 28.4123 28.5207 28.6469 28.8665 28.9073 29.0747 29.1033 29.2438 29.3298 29.5195 29.7200 29.9099 30.1204 30.2257 30.3980 30.7266 30.7598 30.9715 31.1574 31.3424 31.4819 31.6762 31.8201 31.8837 32.0820 32.1820 32.2915 32.5755 32.7163 32.8763 33.1867 33.5061 33.6831 33.7169 34.0859 34.1033 34.2463 34.3127 34.6928 34.8661 35.0047 35.0755 35.1514 35.3166 35.4681 35.5516 35.7073 36.1050 36.2505 36.4335 36.6005 36.7806 37.0196 37.2286 37.3394 37.6089 37.6972 38.0314 38.1700 38.1793 38.5941 38.8032 38.8622 39.0671 39.2632 39.3908 39.6467 39.7787 39.9789 40.2230 40.4639 40.5565 40.7709 40.8882 41.1998 41.3013 41.4305 41.5861 41.6937 41.8340 41.8637 42.0588 42.1305 42.2688 42.4224 42.5490 42.5916 42.6290 42.7977 42.9012 43.1634 43.2310 43.3676 43.6130 43.8269 43.9951 44.1392 44.2605 44.2872 44.4475 44.5916 44.8193 44.9568 45.1253 45.2504 45.3396 45.6023 45.7557 45.9081 45.9871 46.0990 46.1633 46.2675 46.4998 46.7492 46.9814 46.9957 47.1545 47.2457 47.3057 47.5793 47.7117 47.7480 48.0204 48.1826 48.2598 48.5853 48.6879 49.0712 49.2979 49.6866 49.7278 49.9043 49.9964 50.2410 50.4471 50.5766 50.8681 51.0505 51.1543 51.3125 51.5111 51.5702 52.1724 52.2996 52.4425 52.7349 52.9121 53.1897 53.3263 53.5841 53.8392 53.9491 54.0832 54.4467 54.5657 54.6888 54.8275 54.9000 55.1066 55.2979 55.6182 56.1085 56.2311 56.4279 56.5232 56.7196 56.8315 56.9482 57.2672 57.2846 57.6011 57.7906 57.9392 58.1830 58.4308 58.7843 58.9003 58.9851 59.0820 59.1301 59.7806 60.0007 60.2333 60.4277 60.4768 60.7794 60.9447 61.3025 61.4252 61.7665 61.8347 62.5091 62.7402 62.8761 63.0298 63.2201 63.7711 64.0439 64.1444 64.2561 64.8303 65.0388 65.1150 65.5041 65.7643 65.9577 66.3142 66.4492 66.7450 66.9880 67.2101 67.5936 68.0033 68.2594 68.4567 68.4749 68.9366 69.1510 69.8763 70.5135 70.6402 70.9085 71.2061 71.7736 71.9375 72.1265 72.3031 72.5216 72.5756 72.9817 73.1916 73.2971 73.3973 73.6598 73.8630 74.0650 74.3640 74.7977 74.9802 75.3797 75.6198 75.7941 75.8765 76.3443 76.5302 76.7631 76.9630 77.4197 77.7306 77.9758 78.0489 78.4241 78.4822 78.5815 78.9396 79.0910 79.3501 79.4055 79.6469 79.7437 79.9224 80.1691 80.4623 80.7485 80.8360 80.9525 81.2340 81.3707 81.4242 81.6444 81.8502 82.2004 82.4100 82.5902 82.6855 82.9852 83.2080 83.2604 83.4853 83.7416 83.7874 83.9988 84.1236 84.1726 84.3016 84.3829 84.5396 84.7332 84.9204 85.1341 85.3378 85.4194 85.4670 85.8113 85.9072 86.1452 86.1644 86.2799 86.3326 86.5034 86.8525 86.9535 87.1097 87.2741 87.4027 87.4596 87.4999 87.8180 87.9316 88.0102 88.0642 88.2051 88.2941 88.3436 88.5797 88.8363 88.9237 89.0096 89.2149 89.2575 89.4473 89.6236 89.8488 89.9025 89.9186 90.1789 90.4318 90.6630 90.9150 90.9524 91.0432 91.1956 91.2628 91.3873 91.5776 91.9015 92.1138 92.2586 92.4849 92.6582 92.8388 93.0537 93.1196 93.3844 93.5373 93.6272 93.7247 93.7902 94.2631 94.3500 94.5158 94.6525 94.8377 94.9166 95.1811 95.3242 95.4100 95.6815 95.7915 96.1731 96.5314 96.6406 96.7097 96.9005 97.0227 97.1976 97.4486 97.5487 97.8622 97.9103 98.0429 98.0832 98.3373 98.5113 98.6611 98.6862 98.9202 99.2542 99.5109 99.6009 99.9109 100.1313 100.2420 100.3695 100.4974 100.8714 101.0804 101.1860 101.4528 101.6419 102.0779 102.1645 102.2924 102.5298 102.6012 102.8130 103.1000 103.3711 103.4289 103.6794 104.0921 104.2450 104.5768 104.7330 105.2297 105.4864 105.6863 105.7750 105.9562 106.0969 106.2721 106.4775 106.6039 106.6843 106.8914 106.9917 107.2613 107.4696 107.5556 107.6483 107.7769 107.8832 108.2164 108.4626 108.6796 109.0176 109.2957 109.4779 109.5376 109.7754 110.0024 110.2137 110.3927 110.5383 110.7644 111.2134 111.3352 111.4029 111.4841 111.7484 111.8274 111.9157 112.4190 112.4822 112.7239 112.9230 113.0533 113.3005 113.4111 113.5831 113.6685 113.9741 114.2061 114.3762 114.5401 114.6377 114.7632 114.8461 115.2004 115.4392 115.6958 115.8506 116.3497 116.7225 116.7805 117.0067 117.2467 117.3392 117.3639 117.6251 118.2003 118.3067 118.5598 118.7742 118.7871 119.1977 119.4297 119.6521 119.7907 119.8171 119.9335 120.0389 120.4364 120.8597 121.1836 121.5210 121.7573 121.8137 121.9344 122.4735 122.4750 122.6124 122.8880 123.0890 123.4796 123.9420 124.4763 124.7267 124.8557 126.2556 126.6523 126.7812 126.8539 127.0741 127.1652 127.2906 127.7215 127.7868 128.1955 128.5878 128.7480 129.2821 129.3882 129.4754 129.9744 130.0310 130.1595 130.4339 130.8501 131.1875 131.8324 132.1635 132.3665 132.9196 133.0379 133.3257 133.5590 133.6428 133.8653 134.0389 134.3377 134.5242 134.6666 135.0710 135.4039 135.6432 136.0815 136.4081 136.6219 136.9149 137.1327 137.4100 137.9752 138.0644 138.3785 138.8210 138.9425 139.2248 139.7740 140.6191 140.7797 141.1119 141.4762 141.6870 142.5965 143.0731 143.2677 143.5407 143.6127 144.0356 144.4779 144.5225 144.6385 145.0093 145.1753 145.3012 145.5923 145.8695 146.3849 146.6529 146.7571 146.9179 147.1841 147.5771 147.6076 147.7015 148.1175 148.2273 148.3817 148.5188 148.6247 148.7734 148.9059 149.0004 149.2422 149.4800 149.7480 149.9460 150.3496 150.6298 150.6960 150.9572 151.3356 151.6272 151.7720 152.4201 152.6528 152.9927 153.0920 153.2552 153.5183 153.6779 153.8073 154.4625 154.5501 154.9662 155.3101 155.4668 155.6869 156.1039 156.2955 156.5216 156.8348 156.9941 157.2487 158.0105 158.1606 158.5584 158.7194 158.9414 159.3802 160.1708 160.6498 161.0815 161.7116 162.0911 162.7698 163.2413 163.9277 165.2351 165.7056 167.3888 167.7156 168.6496 169.0890 169.3395 169.8795 171.3056 171.7243 172.5903 172.9793 173.4281 174.5313 175.1633 176.1041 176.8947 177.1676 177.5109 178.2190 178.5924 179.4615 181.2743 182.0978 182.3896 183.8080 184.5669 185.6794 186.2155 186.6707 186.6789 187.4156 187.8814 188.2339 188.3427 188.7663 189.0225 189.6406 190.3816 190.9315 192.6049 192.9138 193.2589 193.4578 193.7566 194.7734 196.4684 197.0661 197.9360 198.5259 199.4339 199.7383 204.7806 206.2277 206.4407 206.9750 247.1833 247.3475 248.9294 249.5719 261.1577 261.5531 546.4124 554.3906 621.1238 626.9962 627.9905 632.6276 634.6303 635.3534 636.4617 637.1296 638.2219 644.3221 646.4305 646.5479 647.2532 656.3514 892.4142 898.4166 902.1166 906.0573 1197.8943 1201.2621 1208.8357 1209.9136 -1.0000000 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 S S O O O O N N N N 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 -0.583893 -0.444414 -0.327046 -0.301125 -0.565636 -0.488386 -0.166635 -0.143194 -0.427505 -0.147122 0.101019 0.165507 -0.201563 -0.182279 -0.139855 -0.148838 0.184444 0.211922 0.456905 0.518131 0.050692 0.052563 -0.253643 -0.252814 0.147836 0.138385 0.154643 0.198366 0.160526 0.160169 0.182092 0.082682 0.083749 0.097204 0.113678 0.085073 0.085948 0.086852 0.104278 0.059402 0.091883 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 S S O O O O N N N N 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 16.5839 16.4444 8.3270 8.3011 8.5656 8.4884 7.1666 7.1432 7.4275 7.1471 5.8990 5.8345 6.2016 6.1823 6.1399 6.1488 5.8156 5.7881 5.5431 5.4819 5.9493 5.9474 6.2536 6.2528 0.8522 0.8616 0.8454 0.8016 0.8395 0.8398 0.8179 0.9173 0.9163 0.9028 0.8863 0.9149 0.9141 0.9131 0.8957 0.9406 0.9081 16.0000 16.0000 8.0000 8.0000 8.0000 8.0000 7.0000 7.0000 7.0000 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 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 -0.5839 -0.4444 -0.3270 -0.3011 -0.5656 -0.4884 -0.1666 -0.1432 -0.4275 -0.1471 0.1010 0.1655 -0.2016 -0.1823 -0.1399 -0.1488 0.1844 0.2119 0.4569 0.5181 0.0507 0.0526 -0.2536 -0.2528 0.1478 0.1384 0.1546 0.1984 0.1605 0.1602 0.1821 0.0827 0.0837 0.0972 0.1137 0.0851 0.0859 0.0869 0.1043 0.0594 0.0919 1.8205 1.9482 2.0254 2.1238 1.8962 2.0062 3.0990 3.2707 2.8342 3.2314 3.8443 3.7048 3.9856 3.9983 3.9022 3.9223 4.3708 4.3075 4.4214 4.2808 3.8468 3.8292 3.9720 3.9044 1.0059 1.0323 1.0447 1.0460 0.9886 0.9904 1.0340 1.0009 1.0009 1.0082 0.9957 1.0042 1.0039 1.0067 1.0118 1.0408 1.0062 1.8205 1.9482 2.0254 2.1238 1.8962 2.0062 3.0990 3.2707 2.8342 3.2314 3.8443 3.7048 3.9856 3.9983 3.9022 3.9223 4.3708 4.3075 4.4214 4.2808 3.8468 3.8292 3.9720 3.9044 1.0059 1.0323 1.0447 1.0460 0.9886 0.9904 1.0340 1.0009 1.0009 1.0082 0.9957 1.0042 1.0039 1.0067 1.0118 1.0408 1.0062 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 1.6400 1.7204 1.1643 0.8702 1.2283 0.8520 1.7411 1.7972 0.9315 1.1604 0.9597 0.8838 1.3357 0.9088 1.4496 1.3719 1.1350 1.1402 0.9356 1.3620 1.4109 1.3686 1.4403 0.9775 1.4571 0.9732 1.4012 0.9812 0.9834 0.9725 0.9869 0.9815 0.9571 0.9997 0.9802 0.9906 0.9906 0.9880 0.9854 0.9829 0.9879 0 16 1 17 2 18 2 20 3 19 3 21 4 18 5 19 6 10 6 16 6 26 7 11 7 17 7 27 8 16 8 18 9 17 9 19 9 30 10 11 10 12 11 13 12 14 12 24 13 15 13 25 14 15 14 28 15 29 20 22 20 31 20 32 21 23 21 33 21 34 22 35 22 36 22 37 23 38 23 39 23 40 -0.024399307 -1860.401724906850 10.93137 -11.69721 -0.76584 -4.29716 7.16309 2.86593 -4.24089 3.71102 -0.52988 3.01344 7.65956