Orca 4.2.1 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 38 S F F F O 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 H H H 1 2 2 2 3 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 6 6 6 395.2298095999998 AuxInfo=1/0/N:26,27,19,17,21,25,16,23,24,15,22,20,18,2,3,4,11,13,14,12,10,7,5,6,8,9,1/E:(1,2)(8,9)(14,15,16)(18,19)(23,24)(25,26)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.2,18.2,19.2,22.1,23.1,24.1/rA:39SFFFO1O1O1OONN2NN2N2C3C3C3CC3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;s1;s1;;;;s1;;;;;s1s11;s15;s16;s2s3s4s16;s17;s7s10s12;s11s19;s12s13s14;s8s13;s9s14;s23s24;s8;s9;s10;s17;s19;s21;s12;s25;s26;s26;s26;s27;s27;s27;/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 Number of auxiliary basis functions 1457 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 208 Dim 1016 ENuc 2855.6037550864 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVNR off 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 LIBINT 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 2.450e-05 Time for diagonalization 0.418 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.227 sec Total time needed 0.649 sec 16 9 9 9 8 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 1 1 1 395.2298095999998 AuxInfo=1/0/N:26,27,19,17,21,25,16,23,24,15,22,20,18,2,3,4,11,13,14,12,10,7,5,6,8,9,1/E:(1,2)(8,9)(14,15,16)(18,19)(23,24)(25,26)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.2,18.2,19.2,22.1,23.1,24.1/rA:39SFFFO1O1O1OONN2NN2N2C3C3C3CC3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;s1;s1;;;;s1;;;;;s1s11;s15;s16;s2s3s4s16;s17;s7s10s12;s11s19;s12s13s14;s8s13;s9s14;s23s24;s8;s9;s10;s17;s19;s21;s12;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0 1 wb97x-d3 def2-TZVPP def2/J RIJCOSX GRIDX6 NOFINALGRIDX grid4 nofinalgrid scfconv7 smallprint printgap noloewdin NOSOSCF MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 8 cpcm smd true smdsolvent "WATER" 395.2298095999998 AuxInfo=1/0/N:26,27,19,17,21,25,16,23,24,15,22,20,18,2,3,4,11,13,14,12,10,7,5,6,8,9,1/E:(1,2)(8,9)(14,15,16)(18,19)(23,24)(25,26)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.2,18.2,19.2,22.1,23.1,24.1/rA:39SFFFO1O1O1OONN2NN2N2C3C3C3CC3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;s1;s1;;;;s1;;;;;s1s11;s15;s16;s2s3s4s16;s17;s7s10s12;s11s19;s12s13s14;s8s13;s9s14;s23s24;s8;s9;s10;s17;s19;s21;s12;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Epsilon 78.3550 Refrac 1.0000 Rsolv 1.3000 Surface type GEPOL SES 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! ( 0.2s) GEPOL surface points 1369 GEPOL Volume 2407.1183 GEPOL Surface-area 1233.4728 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.4s -1850.43640759 2855.60375509 -4706.04016268 -8223.19633077 3517.15616809 -0.05081557 -3694.58337109 1844.14696350 2.00341049 104.000101377763 104.000101377763 208.000202755526 -147.911711512494 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -2426.8411 -675.7018 -675.6881 -675.6192 -524.8473 -524.7761 -523.9515 -523.9435 -523.1777 -394.0143 -393.9570 -393.3371 -392.8155 -392.6036 -287.0249 -284.2491 -283.3361 -282.9718 -282.8994 -282.3587 -281.3607 -281.2535 -280.9352 -280.9134 -280.8321 -280.4344 -279.7345 -224.4529 -168.8202 -168.7439 -168.7238 -39.5957 -37.0547 -36.9874 -34.4405 -33.3676 -33.1865 -32.8557 -31.3169 -31.1325 -30.2029 -29.2796 -28.5729 -27.7945 -26.4322 -25.3864 -25.0999 -23.4667 -23.2868 -22.6892 -22.2123 -21.8627 -21.2463 -21.0939 -20.2615 -19.8481 -19.5565 -19.4162 -19.1857 -18.8356 -18.6007 -18.2376 -17.5059 -17.2146 -16.9332 -16.7011 -16.6584 -16.3492 -16.3393 -16.1331 -16.0349 -15.9349 -15.9036 -15.8077 -15.7702 -15.3175 -15.2142 -15.0097 -14.7546 -14.6731 -14.6461 -14.5515 -14.3921 -14.1160 -14.0222 -13.5795 -13.2022 -12.8492 -12.7480 -12.6024 -12.5477 -12.4455 -12.1586 -12.0100 -11.7204 -11.3916 -11.1246 -10.9406 -10.8066 -10.5161 -10.4114 -10.3449 -10.2988 -8.9375 0.2516 0.5007 1.0472 1.6208 2.7857 3.2212 3.5192 3.7728 3.8828 4.0824 4.2910 4.4188 4.4536 4.6803 4.8621 4.9842 5.0982 5.1330 5.2213 5.3197 5.4332 5.5984 5.6800 5.8181 5.9171 5.9545 6.0711 6.2494 6.3040 6.5263 6.8558 6.9828 7.0785 7.3179 7.4558 7.6468 7.7822 7.8923 7.9011 8.1312 8.1790 8.3763 8.4276 8.5504 8.6689 8.8553 8.9587 9.0532 9.0838 9.1984 9.3547 9.4422 9.5479 9.8056 9.8932 10.1558 10.2845 10.3364 10.3792 10.5049 10.5650 10.6019 10.7120 10.7316 10.8629 11.0175 11.4027 11.5252 11.6296 11.8216 11.9347 12.0692 12.1459 12.2107 12.2262 12.3249 12.4158 12.6571 12.7093 12.8163 13.1327 13.1868 13.3472 13.4210 13.5561 13.6107 13.7723 13.8212 13.9783 14.1034 14.1692 14.2104 14.2591 14.4718 14.4994 14.7341 14.8033 14.9136 15.0507 15.1718 15.2935 15.4110 15.5126 15.7737 15.8803 15.8933 16.0959 16.2182 16.2435 16.3731 16.4806 16.6543 16.9261 17.0204 17.1170 17.5287 17.6535 17.7660 17.9165 17.9636 18.1239 18.2785 18.4251 18.5092 18.7402 18.8439 19.0278 19.1621 19.1856 19.2939 19.4316 19.6945 19.7144 19.8427 19.8664 20.0447 20.2080 20.4057 20.6145 20.6646 20.8209 20.9481 21.0721 21.1884 21.3022 21.3592 21.5553 21.7367 21.8514 22.0513 22.2529 22.3098 22.4287 22.5869 22.7165 22.7765 23.0542 23.1262 23.3625 23.6014 23.8215 23.8999 24.1360 24.1869 24.4219 24.4942 24.5488 24.9667 24.9833 25.0888 25.2575 25.3196 25.4637 25.5949 25.8758 26.0001 26.2466 26.3639 26.3898 26.6163 26.9575 27.1652 27.2941 27.3857 27.5130 27.6777 27.8329 27.8803 28.0064 28.0916 28.2447 28.3284 28.5211 28.8816 28.9918 29.2182 29.3431 29.5816 29.7435 29.7619 29.9082 30.1105 30.2072 30.4507 30.5576 30.9833 31.2210 31.3735 31.6241 31.6717 31.9378 32.0790 32.2136 32.2971 32.6495 32.7046 32.7631 32.9793 33.3235 33.3919 33.6095 33.8088 33.9682 34.1583 34.4636 34.5863 34.7506 34.8887 35.2384 35.4248 35.6183 35.7626 35.8350 36.3115 36.5066 36.7195 37.1044 37.6527 37.7999 37.8361 37.9943 38.1899 38.2541 38.5342 38.5847 38.8187 38.9510 39.0565 39.3371 39.4704 39.7339 39.9726 40.0852 40.1929 40.2715 40.5234 40.6526 40.7484 40.7770 41.0934 41.2056 41.4664 41.5603 41.8532 41.9583 42.0593 42.2453 42.3635 42.5672 42.7272 42.8035 42.9822 43.2207 43.3142 43.4189 43.5005 43.8873 44.0814 44.1804 44.3489 44.4488 44.5505 44.6788 44.9104 45.0649 45.1733 45.5582 45.7238 45.8883 46.0421 46.2890 46.4762 46.5492 46.9712 47.0550 47.2028 47.3938 47.5841 47.8649 47.9550 48.0632 48.2177 48.3104 48.6554 48.7644 49.0489 49.2674 49.3982 49.5753 49.9365 49.9569 50.0354 50.6345 50.9407 51.0419 51.5470 51.6338 51.9726 51.9886 52.4464 52.7755 52.8330 53.0570 53.1924 53.2990 53.3491 53.5503 53.7708 53.8933 54.0321 54.2061 54.9616 55.1615 55.3283 55.4126 55.6229 55.6576 55.7281 56.3088 56.7896 56.9945 57.1123 57.1805 57.3111 57.5718 57.8857 57.9290 58.2033 58.4820 58.8438 59.0690 59.3805 59.8905 59.9951 60.1732 60.3814 60.5866 60.8022 61.2331 61.4661 61.7084 61.9397 62.1409 62.3081 62.8517 63.0387 63.1830 63.6028 63.7395 63.9028 64.5320 64.6024 64.6166 64.9604 65.1058 65.2042 65.5302 65.8672 66.3602 66.4324 66.7135 66.8085 67.0886 67.4077 67.6634 67.7531 67.8920 68.2042 68.2776 68.3963 68.6621 68.9369 69.2702 69.3821 69.5005 69.6992 69.8043 69.8507 70.4682 70.6193 70.9661 71.0681 71.6827 71.8190 72.1430 72.2378 72.4316 72.6904 73.1313 73.2742 73.9194 74.1840 74.4083 74.4841 75.4005 75.6301 75.8025 75.9411 76.1992 76.3328 76.6182 76.6709 77.0881 77.1821 77.2652 77.4982 77.9302 78.1940 78.2285 78.4361 78.6543 78.8013 78.8482 78.9472 79.0427 79.1974 79.7709 80.0144 80.1134 80.2615 80.3570 80.5165 80.7251 80.8105 80.9325 81.0638 81.2131 81.2697 81.4421 81.6123 81.8658 81.9347 82.2754 82.4069 82.5541 82.8158 83.0355 83.1232 83.2650 83.4297 83.6618 83.7345 83.8619 83.9549 84.1500 84.3381 84.3694 84.4878 84.6727 84.7932 84.8856 85.0918 85.2067 85.3582 85.8450 85.9809 86.0799 86.2069 86.3161 86.3802 86.5987 86.7844 86.9584 87.0468 87.2322 87.2932 87.5893 87.7271 87.9258 88.0042 88.0875 88.1625 88.1955 88.4173 88.5390 88.6251 88.8069 89.1483 89.2963 89.3682 89.6473 89.9462 90.0342 90.1278 90.5046 90.6317 90.7998 90.9483 91.2312 91.2948 91.6975 91.8093 91.9681 92.2193 92.3834 92.5423 92.6671 92.7383 92.7663 92.8671 92.9734 93.0671 93.2421 93.3764 93.5982 93.9139 94.0557 94.3579 94.4865 94.7392 94.8513 95.0315 95.0887 95.2370 95.5419 95.6081 95.7512 95.9525 96.1627 96.4225 96.5890 96.7264 96.7579 97.2138 97.4368 97.5828 97.7730 97.8291 98.0354 98.1238 98.3639 98.4591 98.7489 98.9480 99.3716 99.6736 99.7189 99.8906 100.2790 100.5744 100.9737 101.3543 101.5369 101.6665 101.9424 102.4461 102.6614 102.7874 102.9315 103.2039 103.3243 103.5407 103.8766 103.9996 104.3059 104.3661 104.5308 104.9231 104.9371 105.1500 105.4720 105.9451 106.1429 106.5202 106.5508 106.6647 106.6970 106.8975 106.9442 107.1779 107.5008 107.5767 107.9229 107.9639 108.0853 108.5084 108.6094 108.8739 109.0455 109.3827 109.4550 109.7772 109.8470 110.1227 110.3789 110.8083 110.9034 111.2495 111.3730 111.4205 111.6912 111.7373 112.1545 112.1985 112.3868 112.5177 112.9024 113.3576 113.6041 113.6366 113.8336 114.1227 114.2783 114.4281 114.8038 114.8908 114.9126 115.1097 115.2449 115.3770 116.0943 116.1623 116.4174 116.7472 116.9915 117.1954 117.3868 117.6333 117.7442 117.9750 118.1162 118.1783 118.3775 118.7746 119.2529 119.6448 119.7969 120.1025 120.7568 121.0985 121.2253 121.3689 122.1019 122.5263 122.7788 122.9794 123.4358 123.8215 123.9498 124.2423 124.4874 124.7188 125.0081 125.1438 125.6334 125.7433 126.0386 126.2405 126.5508 126.7939 126.9492 127.7002 128.1369 128.5487 128.7543 129.2378 129.4833 129.7144 129.8475 130.2731 130.4571 130.7668 130.8504 130.9343 132.2502 132.6905 132.8938 133.2538 133.6170 133.7414 134.5476 134.9204 135.2106 135.6192 135.6879 135.8078 136.4433 136.7362 137.0812 137.5385 137.8359 138.3068 138.6264 138.9536 139.2951 139.3964 139.5025 139.9465 140.2059 140.2957 140.4081 140.7645 140.9915 141.2745 141.3558 141.4300 141.6164 141.9097 141.9784 142.0851 142.3347 142.3752 142.4607 142.6556 142.7740 142.8257 143.0700 143.2323 143.5353 143.6086 143.9221 144.1417 144.2342 144.4197 144.5885 144.7335 145.5472 145.8557 146.0721 146.2076 146.3307 146.4681 146.5885 146.8579 146.9841 147.3630 147.4982 147.6031 148.0207 148.2255 148.3145 148.6933 148.7133 148.9755 149.5062 149.6161 150.0148 150.2013 150.6041 150.8966 151.1481 151.9165 152.2621 152.6063 152.6852 152.8936 153.0843 153.3110 153.5820 153.8440 154.4209 154.6121 154.8859 155.0252 155.1397 155.3986 155.9300 156.0579 156.1305 156.5170 157.1129 158.0446 159.6591 159.8054 160.0958 160.7189 160.9142 161.2633 162.3246 163.2221 163.4590 163.8186 163.9810 164.5890 164.7203 165.5757 166.4605 167.4121 168.1835 168.2270 168.2756 168.4185 170.6557 170.7879 172.4583 173.8263 174.0319 174.8207 176.2330 176.4664 176.6188 176.9579 178.3192 178.7590 180.0072 181.1358 181.3180 183.4736 184.7469 184.7786 184.9524 185.1574 185.8616 186.7249 187.1543 187.2566 187.2776 187.8479 188.4414 188.4534 188.4647 188.6412 188.7523 188.8470 188.8788 189.0493 189.2024 189.3194 189.7993 190.5770 190.9636 191.4405 191.6887 192.2569 192.6127 192.8885 193.0893 194.6604 195.1090 195.4699 195.5061 196.1339 196.6256 200.8533 201.0499 201.2375 202.8827 203.0740 204.0518 204.4683 205.6856 206.8795 207.0230 209.5409 209.8579 212.6008 217.2511 227.8524 228.4140 229.1571 232.7540 233.3670 235.5257 238.9838 241.0216 241.3258 244.1639 245.8244 247.0011 247.5713 250.5487 251.3400 259.8415 266.5891 275.2842 617.7478 623.0269 626.1225 630.0410 632.7003 633.8631 635.1140 638.5659 641.4252 643.9368 645.4883 646.1927 647.4503 647.7520 887.8453 890.7793 893.8981 895.1518 906.6596 1194.0488 1196.9960 1199.1924 1207.8334 1209.5432 1558.9753 1560.6791 1564.2240 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 S F F F O 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 H H H 0.861899 -0.165243 -0.168346 -0.171264 -0.503914 -0.485202 -0.472349 -0.300320 -0.297742 -0.194966 -0.316233 -0.140122 -0.426936 -0.430257 0.155136 -0.126917 -0.057172 0.536900 -0.139901 0.370355 0.053125 0.376374 0.419617 0.426041 -0.323302 -0.115522 -0.128722 0.210245 0.156168 0.173047 0.155451 0.191228 0.147602 0.113959 0.133182 0.115472 0.116407 0.112750 0.139473 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 S F F F O 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 H H H 15.1381 9.1652 9.1683 9.1713 8.5039 8.4852 8.4723 8.3003 8.2977 7.1950 7.3162 7.1401 7.4269 7.4303 5.8449 6.1269 6.0572 5.4631 6.1399 5.6296 5.9469 5.6236 5.5804 5.5740 6.3233 6.1155 6.1287 0.7898 0.8438 0.8270 0.8445 0.8088 0.8524 0.8860 0.8668 0.8845 0.8836 0.8873 0.8605 16.0000 9.0000 9.0000 9.0000 8.0000 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 1.0000 1.0000 1.0000 0.8619 -0.1652 -0.1683 -0.1713 -0.5039 -0.4852 -0.4723 -0.3003 -0.2977 -0.1950 -0.3162 -0.1401 -0.4269 -0.4303 0.1551 -0.1269 -0.0572 0.5369 -0.1399 0.3704 0.0531 0.3764 0.4196 0.4260 -0.3233 -0.1155 -0.1287 0.2102 0.1562 0.1730 0.1555 0.1912 0.1476 0.1140 0.1332 0.1155 0.1164 0.1127 0.1395 5.7776 1.1303 1.1352 1.1364 1.9748 1.9871 2.0374 2.1211 2.1314 3.0943 3.0254 3.1796 2.9675 2.9837 3.9207 3.8100 3.9465 4.4356 3.9222 4.4283 4.0014 4.2455 4.0179 3.9783 3.9305 3.8449 3.8416 1.0778 1.0032 0.9859 0.9910 1.0177 1.0157 0.9957 0.9930 0.9950 0.9898 0.9955 0.9967 5.7776 1.1303 1.1352 1.1364 1.9748 1.9871 2.0374 2.1211 2.1314 3.0943 3.0254 3.1796 2.9675 2.9837 3.9207 3.8100 3.9465 4.4356 3.9222 4.4283 4.0014 4.2455 4.0179 3.9783 3.9305 3.8449 3.8416 1.0778 1.0032 0.9859 0.9910 1.0177 1.0157 0.9957 0.9930 0.9950 0.9898 0.9955 0.9967 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 1.8215 1.8431 1.0413 0.8787 1.1354 1.1211 1.1399 1.9704 1.1898 0.8659 1.1952 0.8688 1.1256 0.8709 1.4246 1.4626 1.1555 1.1138 0.9310 1.5050 1.3363 1.4354 1.2945 0.1271 1.3625 1.3864 0.9774 1.4168 0.9693 1.4170 0.9690 0.9698 1.3745 1.3962 0.9768 0.9782 0.9806 0.9785 0.9782 0.9790 0.9823 0 4 0 5 0 9 0 14 1 17 2 17 3 17 6 19 7 22 7 25 8 23 8 26 9 19 9 27 10 14 10 20 11 19 11 21 11 31 12 21 12 22 13 21 13 23 13 27 14 15 15 16 15 17 16 18 16 28 18 20 18 29 20 30 22 24 23 24 24 32 25 33 25 34 25 35 26 36 26 37 26 38 -0.019763918 -1850.456171509632 33.52773 -32.16674 1.36098 -14.09197 10.78062 -3.31135 -2.77265 4.48094 1.70829 3.96681 10.08282