Orca 5.0.2 RELEASE 1 2 3 4 5 6 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s3p2d1f 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 S F F F F F F O O O O N N N N N C C C C C C C C C C C C C H H H H H H H H H 1 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 436.22561919999987 AuxInfo=1/0/N:29,23,22,20,19,18,17,26,25,24,27,21,28,2,3,4,5,6,7,14,16,13,15,12,10,8,9,11,1/E:(14,15,16)(17,18,19)(26,27)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,20.2,21.2,23.2,25.1,26.1,27.1/rA:38SFFFFFFO1O1O1ONNN2N2N2C3C3C3C3CC3C3C3C3C3C3CCHHHHHHHHH/rB:;;;;;;s1;s1;;;s1;;;;;s1;s17;s17;s18;s2s3s4s18;s19;s20s22;s10s12s13;s13s14s15;s14s16;s11s15s16;s5s6s7s26;s11;s19;s20;s12;s22;s23;s13;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 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 1522 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 224 Dim 1036 ENuc 3278.4480058923 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 6.019e-06 Time for diagonalization 0.375 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.176 sec Total time needed 0.556 sec 16 9 9 9 9 9 9 8 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 436.22561919999987 AuxInfo=1/0/N:29,23,22,20,19,18,17,26,25,24,27,21,28,2,3,4,5,6,7,14,16,13,15,12,10,8,9,11,1/E:(14,15,16)(17,18,19)(26,27)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,20.2,21.2,23.2,25.1,26.1,27.1/rA:38SFFFFFFO1O1O1ONNN2N2N2C3C3C3C3CC3C3C3C3C3C3CCHHHHHHHHH/rB:;;;;;;s1;s1;;;s1;;;;;s1;s17;s17;s18;s2s3s4s18;s19;s20s22;s10s12s13;s13s14s15;s14s16;s11s15s16;s5s6s7s26;s11;s19;s20;s12;s22;s23;s13;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 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" 436.22561919999987 AuxInfo=1/0/N:29,23,22,20,19,18,17,26,25,24,27,21,28,2,3,4,5,6,7,14,16,13,15,12,10,8,9,11,1/E:(14,15,16)(17,18,19)(26,27)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,20.2,21.2,23.2,25.1,26.1,27.1/rA:38SFFFFFFO1O1O1ONNN2N2N2C3C3C3C3CC3C3C3C3C3C3CCHHHHHHHHH/rB:;;;;;;s1;s1;;;s1;;;;;s1;s17;s17;s18;s2s3s4s18;s19;s20s22;s10s12s13;s13s14s15;s14s16;s11s15s16;s5s6s7s26;s11;s19;s20;s12;s22;s23;s13;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM S F O N C H 2.4900 1.7300 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 2102 GEPOL Volume 2450.6528 GEPOL Surface-area 1328.8701 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -2073.01175779 3278.44800589 -5351.45976368 -9378.58359595 4027.12383227 -0.04906597 -4139.17873974 2066.16698195 2.00331279 112.000015103376 112.000015103376 224.000030206753 -163.691091852328 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 905 906 907 908 909 910 911 912 913 914 915 916 917 918 919 920 921 922 923 924 925 926 927 928 929 930 931 932 933 934 935 936 937 938 939 940 941 942 943 944 945 946 947 948 949 950 951 952 953 954 955 956 957 958 959 960 961 962 963 964 965 966 967 968 969 970 971 972 973 974 975 976 977 978 979 980 981 982 983 984 985 986 987 988 989 990 991 992 993 994 995 996 997 998 999 1000 1001 1002 1003 1004 1005 1006 1007 1008 1009 1010 1011 1012 1013 1014 1015 1016 1017 1018 1019 1020 1021 1022 1023 1024 1025 1026 1027 1028 1029 1030 1031 1032 1033 1034 1035 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -2426.9077 -675.7764 -675.7559 -675.7508 -675.6292 -675.5799 -675.5302 -525.2069 -523.9235 -523.8939 -523.3735 -394.3214 -394.1671 -393.3741 -393.2560 -393.1844 -286.9829 -286.9062 -284.4770 -284.1008 -283.9449 -283.1004 -281.5029 -281.2706 -281.0197 -280.5441 -280.4464 -280.3253 -280.2591 -224.5360 -168.8949 -168.8145 -168.8015 -39.6691 -39.4991 -37.1437 -37.0784 -36.9525 -36.8704 -34.4621 -34.0471 -33.1209 -32.1217 -31.2996 -30.1547 -29.1790 -28.5464 -28.0806 -27.7327 -25.1162 -24.8271 -24.4184 -23.4586 -23.0282 -22.6646 -22.0860 -21.4317 -20.8607 -20.4913 -20.0078 -19.8820 -19.7039 -19.6497 -19.4782 -19.2484 -19.1104 -18.9512 -18.6123 -17.8314 -17.3044 -17.2754 -17.1412 -16.8103 -16.4249 -16.3524 -16.1813 -16.1258 -16.0735 -16.0038 -15.8796 -15.6682 -15.5672 -15.3848 -15.3107 -15.0647 -15.0303 -14.9069 -14.9032 -14.6345 -14.5076 -14.4516 -14.3054 -14.0693 -13.8034 -13.6652 -13.4694 -13.2453 -13.1008 -12.7551 -12.7179 -12.6319 -12.4623 -11.9465 -11.9055 -11.3653 -11.2460 -11.1053 -10.8397 -10.8167 -10.3728 -10.1431 -10.0309 0.1005 0.2231 0.7090 1.0532 2.7816 3.2873 3.4717 3.8073 3.8468 4.1791 4.2525 4.5207 4.7035 4.8248 4.9762 5.1603 5.2486 5.3619 5.5013 5.5877 5.6526 5.7269 5.8843 5.9234 6.0733 6.1764 6.4149 6.5749 6.7524 6.8680 7.1308 7.1961 7.3373 7.4370 7.5846 7.7178 7.8423 7.8891 8.1254 8.3133 8.4001 8.4613 8.6113 8.7902 8.8650 9.0048 9.0644 9.0988 9.1205 9.2978 9.4042 9.4594 9.6467 9.6762 9.7707 9.9053 10.0411 10.1524 10.2868 10.4227 10.5026 10.5943 10.7235 10.7941 11.0229 11.0753 11.2571 11.3921 11.6226 11.7398 11.9233 12.0249 12.0927 12.1547 12.5657 12.6827 12.8146 12.8920 12.9148 13.0066 13.0962 13.2049 13.2922 13.4865 13.6087 13.8541 13.8926 13.9499 14.1790 14.2514 14.3002 14.3587 14.4385 14.5380 14.7546 14.8009 14.8844 14.9603 15.2146 15.4197 15.5056 15.5848 15.7325 15.8401 15.9382 16.0753 16.2410 16.2869 16.4907 16.5119 16.8152 17.0816 17.2740 17.3314 17.4985 17.6417 17.8038 17.9893 18.0608 18.2365 18.3906 18.5025 18.5178 18.8470 19.0055 19.0515 19.2350 19.4540 19.4692 19.6114 19.8712 19.8992 20.0601 20.2542 20.3997 20.6377 20.7448 20.8576 20.9855 21.2002 21.2507 21.3909 21.4663 21.5201 21.7057 21.8094 21.9147 22.0489 22.1840 22.3543 22.5036 22.7407 22.8593 22.9189 22.9811 23.1497 23.2949 23.3032 23.6179 23.6638 23.9506 24.0296 24.1266 24.3133 24.4479 24.5761 24.7817 24.8160 24.9387 25.1368 25.3458 25.3928 25.6259 25.8255 25.9854 26.0005 26.2745 26.3303 26.5594 26.6397 26.8047 26.8504 27.0317 27.3185 27.3550 27.5541 27.6491 27.8054 28.0103 28.0971 28.2922 28.6506 28.7990 28.8952 28.9814 29.0649 29.1978 29.5409 29.6470 29.7693 29.8745 30.1592 30.2853 30.3911 30.4606 30.6817 30.8273 31.2816 31.4921 31.7502 31.8297 32.1424 32.3293 32.5541 32.6751 32.8927 32.9898 33.2913 33.5496 33.6148 33.7773 33.8643 34.3756 34.4837 34.8235 34.8884 35.1536 35.4910 35.6038 35.8625 36.1997 36.2661 36.4337 36.8762 36.9707 37.1965 37.5715 37.6209 37.9843 38.2432 38.3509 38.4597 38.6598 38.8322 38.9289 39.0290 39.3778 39.4451 39.6651 39.6921 39.7499 39.8381 40.0363 40.2766 40.4112 40.6068 40.7135 40.9636 41.1250 41.4133 41.4755 41.7184 41.8330 41.9610 41.9956 42.1886 42.2453 42.6034 42.7564 42.8982 43.1021 43.2010 43.4011 43.7786 43.9370 44.0655 44.2618 44.3818 44.7316 44.9849 45.0778 45.3149 45.3395 45.6890 45.8582 46.0964 46.2815 46.5392 46.6735 46.8923 47.0810 47.1102 47.4723 47.5951 47.8597 48.1142 48.2565 48.3728 48.5666 48.6406 48.8857 49.0925 49.3986 49.6188 49.7733 49.9011 49.9524 50.4248 50.7661 51.0225 51.1431 51.5643 51.6876 51.9712 52.1778 52.4883 52.9389 53.0816 53.1081 53.4091 53.7046 53.8333 53.9703 54.1585 54.3821 54.7799 54.9803 55.0897 55.2620 55.5279 55.5668 55.9245 56.0605 56.2435 56.5717 56.7967 57.1094 57.3869 57.4359 57.6357 58.0941 58.3594 58.5880 58.6488 58.8366 59.0143 59.1630 59.5920 59.7520 59.8000 59.8769 60.0587 60.1559 60.2103 60.6657 60.7261 60.9936 61.2300 61.7143 61.8317 62.0783 62.4037 62.5591 62.9539 63.1607 63.2785 64.0227 64.1138 64.3038 64.4689 64.6513 64.8759 65.2781 65.5163 65.5567 65.7906 65.8896 66.0262 66.3048 66.5576 66.6799 66.8672 66.9900 67.1243 67.2442 67.4290 67.5861 67.8702 68.0211 68.1000 68.3136 68.8684 68.9407 69.0803 69.2757 69.4333 69.9047 70.3227 70.5073 70.6538 71.0645 71.2236 71.5252 71.8443 72.0965 72.4075 72.4452 72.6912 72.7243 73.7777 73.9809 74.2684 74.5323 74.9906 75.3563 75.5643 75.8009 76.1091 76.2504 76.2650 76.6766 76.7373 77.2195 77.3794 77.5545 77.6099 78.0833 78.1619 78.2016 78.4309 78.6373 78.8823 78.9314 78.9683 79.3059 79.5715 79.9800 80.1388 80.2289 80.3835 80.5944 80.7780 80.8897 81.0061 81.1536 81.2463 81.3634 81.8473 81.9474 82.0377 82.4274 82.4755 82.5861 82.7155 82.7337 82.8521 83.3228 83.4085 83.4804 83.6433 83.8890 83.9327 84.1172 84.4866 84.6380 84.7738 84.8530 84.9304 85.0061 85.2093 85.3607 85.4313 85.5429 85.7386 85.8855 86.0478 86.1137 86.3295 86.5615 86.6907 87.1253 87.3179 87.4094 87.5378 87.6910 87.7812 87.9495 88.0897 88.1435 88.2633 88.4514 88.5337 88.6219 88.8845 89.0471 89.1385 89.3459 89.5006 89.5602 89.8002 89.8650 90.1560 90.3868 90.3968 90.4869 90.8921 90.9196 91.1182 91.3445 91.4950 91.6830 91.8272 91.8463 91.8687 92.0640 92.2585 92.7484 92.8052 93.0249 93.1116 93.4303 93.5952 93.7238 94.0162 94.1427 94.1743 94.3568 94.5405 94.7990 95.2206 95.3322 95.5816 95.7599 96.1128 96.1604 96.3094 96.5184 96.6328 96.8647 96.9980 97.2560 97.2760 97.4550 97.5276 97.6581 97.7404 98.0340 98.5332 98.7043 99.0627 99.4546 99.6861 99.8371 99.9975 100.2693 100.4137 100.7068 100.8594 100.9271 101.3160 101.3740 101.6241 101.9541 102.5164 102.6241 102.9519 103.2452 103.4698 103.6651 103.9933 104.0389 104.6137 104.7789 104.9558 105.1937 105.4670 105.6667 105.7291 105.8888 105.9602 106.0910 106.1964 106.2337 106.3468 106.6957 106.7403 107.0929 107.5003 107.5211 107.9000 108.0046 108.1385 108.4110 108.5790 108.7239 108.8038 109.2354 109.4070 109.7045 109.7289 109.9308 110.0809 110.1807 110.5447 110.7571 111.0254 111.2475 111.2793 111.4224 111.4958 111.7011 112.0190 112.2313 112.4495 112.7962 112.9261 113.3491 113.4846 113.6612 113.9538 114.2654 114.3668 114.5530 115.0019 115.1246 115.4477 115.9482 115.9619 116.1005 116.5813 116.6678 117.2923 117.3945 117.5147 118.0522 118.2860 118.3954 118.6961 119.1882 119.3836 119.5975 119.7630 119.8940 120.2199 120.3254 120.4402 120.9769 121.0941 121.1776 121.7999 122.2847 122.8884 123.0972 123.3633 123.8081 124.4691 124.5618 125.3849 125.6069 126.0232 126.0597 126.5314 126.9446 127.5723 127.7833 128.3060 128.7709 128.8388 129.2568 129.4563 129.5001 129.6983 129.7222 130.5164 130.7854 131.2957 131.8477 132.1816 132.4296 132.6444 133.1043 133.7219 133.8601 134.0104 134.9471 135.1526 135.2713 136.1549 136.5341 136.9997 137.4731 137.6770 137.8679 138.0455 138.6774 138.8475 139.2845 139.3834 139.4983 139.8162 139.9011 140.8992 140.9648 141.1004 141.2743 141.5088 141.6026 141.8343 141.9280 142.1274 142.1403 142.4411 142.5308 142.6543 142.8266 142.9253 143.0172 143.4373 143.6868 143.7090 143.9159 144.5395 144.6719 145.3548 145.6707 146.0335 146.1513 146.3382 146.4427 146.6158 146.7456 146.9451 147.0814 147.3508 147.5436 147.8057 148.6760 148.7406 148.8851 149.2056 149.3327 149.7725 149.9041 150.0099 150.5782 150.7586 151.3280 151.6086 151.8393 152.2557 152.7036 153.2352 153.3523 153.5784 153.7488 153.8551 153.9730 154.3890 154.6092 155.0677 155.2664 155.5164 155.8922 156.2323 156.3193 157.2391 158.5126 158.9182 159.3557 159.6919 159.7669 161.6944 162.9117 163.5243 163.7236 164.3831 165.3894 166.3752 166.4994 166.6535 167.4136 168.4498 168.5264 170.3079 170.8732 172.8185 174.2049 174.4210 175.2870 176.3684 176.5457 177.2266 178.3110 179.2441 180.1471 180.4306 181.5403 182.9544 184.3777 184.9534 185.5203 185.6964 186.6988 187.0895 187.3045 187.5942 187.6996 187.8012 188.2621 188.3104 188.5068 188.5232 188.5857 188.6811 188.6932 188.7967 188.8248 188.9702 189.0555 189.0811 189.2030 189.2710 189.4462 189.4649 189.6425 190.8436 190.9489 191.2361 191.3532 191.8899 192.3017 192.4790 192.7021 193.0541 193.1509 194.2726 194.7913 194.9123 195.2299 195.3070 195.9267 196.6074 196.7301 196.9270 200.7275 201.0276 202.4602 202.9205 203.2449 203.3260 204.4480 204.4803 205.0641 205.3726 206.7395 207.3306 209.1932 209.5605 210.0550 210.1509 213.9843 215.8813 227.3855 227.9547 228.2441 228.4259 228.7270 229.4363 232.3000 232.8177 232.9843 233.5836 235.1386 235.6815 238.8510 238.9871 240.9774 241.0858 241.3857 241.6386 244.0520 244.3670 245.5859 246.0060 246.6370 246.9298 247.3523 248.7485 249.8557 250.8899 251.1888 251.5852 260.9427 263.1454 275.9936 612.9302 617.1038 625.6523 626.5328 632.0720 632.9797 635.6967 636.6210 638.8358 640.3670 642.6988 644.6519 647.6778 656.2302 884.4095 886.3517 892.2437 896.0668 906.5431 1192.5847 1199.2127 1199.8370 1207.2755 1556.2153 1559.0261 1560.3335 1560.7979 1563.2637 1565.3489 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 S F F F F F F O O O O N N N N N C C C C C C C C C C C C C H H H H H H H H H 0.886966 -0.176571 -0.169273 -0.174120 -0.159377 -0.168136 -0.166922 -0.507857 -0.501661 -0.475911 -0.263350 -0.197379 -0.131271 -0.406235 -0.400013 -0.337634 -0.119595 -0.049491 -0.006602 -0.124650 0.543509 -0.165363 -0.104949 0.401679 0.426986 0.221315 0.488395 0.501865 -0.115724 0.153264 0.149889 0.227215 0.167934 0.169637 0.202571 0.123127 0.122952 0.134778 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 S F F F F F F O O O O N N N N N C C C C C C C C C C C C C H H H H H H H H H 15.1130 9.1766 9.1693 9.1741 9.1594 9.1681 9.1669 8.5079 8.5017 8.4759 8.2634 7.1974 7.1313 7.4062 7.4000 7.3376 6.1196 6.0495 6.0066 6.1246 5.4565 6.1654 6.1049 5.5983 5.5730 5.7787 5.5116 5.4981 6.1157 0.8467 0.8501 0.7728 0.8321 0.8304 0.7974 0.8769 0.8770 0.8652 16.0000 9.0000 9.0000 9.0000 9.0000 9.0000 9.0000 8.0000 8.0000 8.0000 8.0000 7.0000 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8870 -0.1766 -0.1693 -0.1741 -0.1594 -0.1681 -0.1669 -0.5079 -0.5017 -0.4759 -0.2634 -0.1974 -0.1313 -0.4062 -0.4000 -0.3376 -0.1196 -0.0495 -0.0066 -0.1246 0.5435 -0.1654 -0.1049 0.4017 0.4270 0.2213 0.4884 0.5019 -0.1157 0.1533 0.1499 0.2272 0.1679 0.1696 0.2026 0.1231 0.1230 0.1348 5.8088 1.1212 1.1232 1.1299 1.1565 1.1373 1.1402 1.9809 1.9986 2.0399 2.1583 3.1084 3.2340 3.0297 2.9740 2.9959 3.8297 3.7652 3.8303 3.9518 4.4229 3.9668 3.8944 4.3772 4.1926 4.0804 4.2141 4.5051 3.8367 1.0190 1.0078 1.0400 0.9869 0.9853 1.0099 0.9935 0.9937 0.9939 5.8088 1.1212 1.1232 1.1299 1.1565 1.1373 1.1402 1.9809 1.9986 2.0399 2.1583 3.1084 3.2340 3.0297 2.9740 2.9959 3.8297 3.7652 3.8303 3.9518 4.4229 3.9668 3.8944 4.3772 4.1926 4.0804 4.2141 4.5051 3.8367 1.0190 1.0078 1.0400 0.9869 0.9853 1.0099 0.9935 0.9937 0.9939 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 1.8514 1.8641 0.9847 0.9329 1.1187 1.1319 1.1394 1.1634 1.1290 1.1356 1.9370 1.2848 0.8621 1.1746 0.8776 1.1173 1.1805 0.9257 1.3716 1.4222 1.4412 1.4056 1.5292 1.3628 1.3002 1.3760 1.4258 0.9819 1.3929 0.9644 1.3849 0.9727 1.4338 0.9793 0.9765 0.9782 0.9786 0.9783 0.9798 0 7 0 8 0 11 0 16 1 20 2 20 3 20 4 27 5 27 6 27 9 23 10 26 10 28 11 23 11 31 12 23 12 24 12 34 13 24 13 25 14 24 14 26 15 25 15 26 16 17 16 18 17 19 17 20 18 21 18 29 19 22 19 30 21 22 21 32 22 33 25 27 28 35 28 36 28 37 -0.019389971 -2073.031147760391 4.87637 -5.10079 -0.22442 -30.31047 26.90769 -3.40278 -2.34119 -0.20282 -2.54401 4.25456 10.81423