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 S F F F O O O O O O N N N N C C C C C C C C C C C C H H H H H H H H H H H 1 2 2 2 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 385.2118095999998 AuxInfo=1/0/N:24,26,23,22,21,18,16,15,17,20,19,25,2,3,4,14,11,13,12,9,10,6,7,8,5,1/E:(13,14,15)(22,23)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2,20.1,21.1,22.1,23.1/rA:37nSFFFOO1O1OO1O1NNNN2C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHH/rB:;;;;s1;s1;;;;s1;;;s12;s1;s5s15;s9s11s12;s15;s10s12s13;s8s13s14;s16;s18;s21s22;s13;s2s3s4s5;s8;s11;s18;s21;s22;s23;s24;s24;s24;s26;s26;s26;/rC:2.0484,-1.6476,.4841;.2095,2.983,1.6425;-.7492,1.1546,2.2227;-.4337,1.6011,.134;1.2584,1.0233,1.4603;2.1998,-1.7267,1.9213;2.6014,-2.6881,-.3535;-4.2867,-.3858,.8631;.5123,-1.1882,-1.9917;-1.9587,-.1641,-3.0488;.3958,-1.5699,.2473;-1.4999,-1.0534,-.9255;-3.4202,-.124,-1.2461;-2.1648,-1.1231,.2828;2.6362,-.09,-.1121;2.1896,1.1068,.4433;-.1375,-1.272,-.9799;3.592,-.0824,-1.1167;-2.2514,-.4124,-1.9043;-3.2946,-.5602,.0382;2.6969,2.3119,-.0015;4.0956,1.1256,-1.5694;3.6482,2.3123,-1.0129;-4.5613,.5556,-1.8205;.0897,1.6909,1.3573;-4.0964,-.8417,2.2093;-.1942,-1.5868,1.0753;3.9392,-1.0077,-1.5527;2.3803,3.2496,.4319;4.8362,1.1345,-2.3559;4.0424,3.2572,-1.3595;-4.7521,1.4908,-1.3002;-5.4446,-.0763,-1.7778;-4.3408,.7751,-2.8603;-5.0097,-.5916,2.7383;-3.2528,-.3337,2.6746;-3.9399,-1.9191,2.2349; 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 1397 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 202 Dim 971 ENuc 2919.9923970721 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 6.723e-06 Time for diagonalization 0.296 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.255 sec Total time needed 0.555 sec 16 9 9 9 8 8 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 385.2118095999998 AuxInfo=1/0/N:24,26,23,22,21,18,16,15,17,20,19,25,2,3,4,14,11,13,12,9,10,6,7,8,5,1/E:(13,14,15)(22,23)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2,20.1,21.1,22.1,23.1/rA:37nSFFFOO1O1OO1O1NNNN2C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHH/rB:;;;;s1;s1;;;;s1;;;s12;s1;s5s15;s9s11s12;s15;s10s12s13;s8s13s14;s16;s18;s21s22;s13;s2s3s4s5;s8;s11;s18;s21;s22;s23;s24;s24;s24;s26;s26;s26;/rC:2.0484,-1.6476,.4841;.2095,2.983,1.6425;-.7492,1.1546,2.2227;-.4337,1.6011,.134;1.2584,1.0233,1.4603;2.1998,-1.7267,1.9213;2.6014,-2.6881,-.3535;-4.2867,-.3858,.8631;.5123,-1.1882,-1.9917;-1.9587,-.1641,-3.0488;.3958,-1.5699,.2473;-1.4999,-1.0534,-.9255;-3.4202,-.124,-1.2461;-2.1648,-1.1231,.2828;2.6362,-.09,-.1121;2.1896,1.1069,.4433;-.1375,-1.272,-.9799;3.592,-.0824,-1.1167;-2.2514,-.4124,-1.9043;-3.2946,-.5602,.0382;2.6969,2.3119,-.0015;4.0956,1.1256,-1.5694;3.6482,2.3123,-1.0129;-4.5613,.5556,-1.8205;.0897,1.6909,1.3573;-4.0964,-.8417,2.2093;-.1942,-1.5868,1.0753;3.9392,-1.0077,-1.5527;2.3803,3.2496,.4319;4.8362,1.1345,-2.3559;4.0424,3.2572,-1.3595;-4.7521,1.4908,-1.3002;-5.4446,-.0763,-1.7778;-4.3408,.7751,-2.8603;-5.0097,-.5916,2.7383;-3.2528,-.3337,2.6746;-3.9399,-1.9191,2.2349; 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" 385.2118095999998 AuxInfo=1/0/N:24,26,23,22,21,18,16,15,17,20,19,25,2,3,4,14,11,13,12,9,10,6,7,8,5,1/E:(13,14,15)(22,23)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2,20.1,21.1,22.1,23.1/rA:37nSFFFOO1O1OO1O1NNNN2C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHH/rB:;;;;s1;s1;;;;s1;;;s12;s1;s5s15;s9s11s12;s15;s10s12s13;s8s13s14;s16;s18;s21s22;s13;s2s3s4s5;s8;s11;s18;s21;s22;s23;s24;s24;s24;s26;s26;s26;/rC:2.0484,-1.6476,.4841;.2095,2.983,1.6425;-.7492,1.1546,2.2227;-.4337,1.6011,.134;1.2584,1.0233,1.4603;2.1998,-1.7267,1.9213;2.6014,-2.6881,-.3535;-4.2867,-.3858,.8631;.5123,-1.1882,-1.9917;-1.9587,-.1641,-3.0488;.3958,-1.5699,.2473;-1.4999,-1.0534,-.9255;-3.4202,-.124,-1.2461;-2.1648,-1.1231,.2828;2.6362,-.09,-.1121;2.1896,1.1068,.4433;-.1375,-1.272,-.9799;3.592,-.0824,-1.1167;-2.2514,-.4124,-1.9043;-3.2946,-.5602,.0382;2.6969,2.3119,-.0015;4.0956,1.1256,-1.5694;3.6482,2.3123,-1.0129;-4.5613,.5556,-1.8205;.0897,1.6909,1.3573;-4.0964,-.8417,2.2093;-.1942,-1.5868,1.0753;3.9392,-1.0077,-1.5527;2.3803,3.2496,.4319;4.8362,1.1345,-2.3559;4.0424,3.2572,-1.3595;-4.7521,1.4908,-1.3002;-5.4446,-.0763,-1.7778;-4.3408,.7751,-2.8603;-5.0097,-.5916,2.7383;-3.2528,-.3337,2.6746;-3.9399,-1.9191,2.2349; 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! ( 0.3s) GEPOL surface points 1419 GEPOL Volume 2302.6139 GEPOL Surface-area 1122.2335 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.5s -1832.19116533 2919.99239707 -4752.18356240 -8328.51351451 3576.32995211 -0.05477718 -3658.21881968 1826.02765435 2.00337537 100.999984904267 100.999984904267 201.999969808535 -145.198008598020 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -2426.9910 -676.0787 -676.0108 -675.9139 -525.7612 -525.3421 -524.0218 -524.0116 -523.5670 -523.3122 -395.2685 -394.5723 -394.3807 -393.5433 -288.4130 -284.5505 -284.0959 -283.7634 -282.6246 -281.2951 -281.1151 -280.6763 -280.6021 -280.4058 -280.3851 -280.1742 -224.5919 -168.9684 -168.8761 -168.8636 -40.2250 -37.5202 -37.3827 -34.6530 -34.4768 -34.0418 -33.5778 -32.7569 -31.8117 -31.3745 -29.8247 -29.1186 -27.6693 -26.6816 -25.0789 -24.7244 -24.0097 -23.5489 -22.9502 -22.3573 -21.3719 -21.1440 -20.5135 -20.2888 -20.2069 -19.8990 -19.6433 -19.3155 -19.2389 -18.1324 -17.8301 -17.6220 -17.3518 -16.9045 -16.7135 -16.4523 -16.4144 -16.3397 -16.2052 -15.9260 -15.8161 -15.7564 -15.6566 -15.6255 -15.4661 -15.4078 -15.0818 -14.8656 -14.7531 -14.6832 -14.3470 -13.8944 -13.8466 -13.6066 -13.4390 -13.2173 -13.1218 -12.9790 -12.7456 -12.5986 -12.4474 -12.2456 -12.0851 -11.9488 -11.6065 -11.3356 -10.7778 -10.6474 -10.1348 -9.8323 -9.2240 0.3410 1.1183 1.2847 3.0392 3.1570 3.3146 3.4996 3.7740 3.9309 4.1057 4.1889 4.4316 4.6451 4.8067 4.8391 5.0288 5.1981 5.3042 5.4831 5.6282 5.7278 5.7842 5.9114 5.9779 6.0557 6.2283 6.3682 6.4721 6.6129 6.8312 6.9577 7.2810 7.3712 7.5286 7.7308 7.9056 7.9167 7.9954 8.1628 8.3222 8.3686 8.4937 8.5991 8.6404 8.7345 8.8992 8.9229 9.0798 9.2781 9.3192 9.5056 9.6366 9.8700 9.9914 10.0650 10.1526 10.2043 10.4782 10.5525 10.7352 10.8602 11.0202 11.0509 11.1660 11.4717 11.6587 11.8983 11.9315 12.1907 12.3091 12.4009 12.4922 12.6464 12.7429 12.8963 12.9696 13.0567 13.1939 13.3347 13.5408 13.7185 13.7874 13.8251 13.8951 13.9920 14.1501 14.3214 14.4182 14.5767 14.6561 14.7315 14.8827 14.9353 15.0764 15.2005 15.4501 15.5526 15.6401 15.7111 15.8899 16.0704 16.3181 16.3673 16.4260 16.6989 16.8085 17.0173 17.0748 17.1690 17.2380 17.4465 17.6137 17.7898 18.0800 18.1617 18.3034 18.5520 18.7228 18.9836 19.1371 19.2497 19.4969 19.6982 19.7656 19.9859 20.0266 20.2963 20.4589 20.6587 20.7580 20.8621 21.0340 21.2640 21.3006 21.4927 21.6237 21.7591 21.8042 21.8915 22.0436 22.1509 22.4355 22.6254 22.7481 22.8857 22.9873 23.1762 23.2149 23.4539 23.5722 23.6140 24.0212 24.0517 24.2926 24.3802 24.5241 24.6981 24.7876 24.8654 25.0756 25.2786 25.5105 25.6361 25.8861 26.0964 26.1847 26.4443 26.7447 26.8177 26.9578 27.1644 27.2059 27.3698 27.4529 27.5707 27.8552 27.9209 28.1934 28.2644 28.4537 28.6735 28.8130 28.9259 29.0289 29.1787 29.2816 29.5674 29.8648 30.0582 30.2193 30.3933 30.5094 30.7319 30.7923 31.0943 31.1109 31.3133 31.5739 31.6378 31.8856 32.1879 32.2564 32.3983 32.5727 32.8536 32.9740 33.1590 33.3932 33.6101 33.6944 34.2409 34.3274 34.4831 34.8379 34.8742 35.1690 35.3701 35.4326 35.6153 35.9381 36.0624 36.3388 36.7147 36.7959 36.8766 37.3149 37.3800 37.9432 38.1102 38.1399 38.1785 38.4598 38.5513 38.6550 39.0162 39.1215 39.2928 39.4161 39.7880 40.0456 40.1947 40.5619 40.7763 41.1006 41.2069 41.4903 41.5969 41.6606 41.7909 41.8523 42.1021 42.1585 42.2626 42.5236 42.5677 42.7120 43.0881 43.2745 43.4428 43.4776 43.8000 43.8989 44.2647 44.3887 44.4418 44.7021 44.7792 45.0013 45.0376 45.3159 45.6029 45.6783 45.7424 46.1378 46.5296 46.5623 46.7614 47.0900 47.4980 47.5469 47.6859 47.9273 48.0728 48.3585 48.4702 48.6626 48.7068 49.0611 49.1702 49.4500 49.7057 49.7715 49.9677 50.0608 50.6973 50.7363 51.0232 51.1093 51.6977 51.9446 52.2319 52.4272 52.7698 52.9362 53.2317 53.3340 53.4852 53.8819 54.0325 54.3705 54.6038 54.7647 55.0302 55.1229 55.3223 55.4393 55.5674 55.6585 56.2016 56.3046 56.7121 56.8642 57.0172 57.3087 57.3828 57.4699 57.7956 58.1600 58.1829 58.5609 58.7936 59.2722 59.6517 60.0661 60.1308 60.4664 60.8400 61.1252 61.4815 61.7651 61.9988 62.3052 62.3891 62.6597 62.6866 63.2280 63.4151 63.6098 63.8077 63.9969 64.1459 64.6179 64.8234 64.9909 65.2923 65.3373 65.5986 65.9972 66.2712 66.4155 66.6402 66.8024 67.0079 67.2262 67.4440 67.7115 67.8762 67.9984 68.1355 68.2815 68.4371 68.7013 68.9636 69.0375 69.3808 69.5058 69.8910 70.4834 70.8432 71.1145 71.2391 71.7397 72.0002 72.1198 72.4789 72.5547 72.8504 73.0346 73.2068 73.7594 73.9746 74.5597 75.0576 75.3190 75.4518 75.7890 76.0790 76.3187 76.3735 76.7459 77.2516 77.2620 77.4336 77.5781 77.8689 78.0569 78.1025 78.3941 78.5726 78.6656 78.9047 79.0600 79.1296 79.2162 79.4744 79.7332 79.9435 80.0266 80.5181 80.7969 80.8678 81.0469 81.2270 81.3081 81.3828 81.4464 81.8013 81.9530 82.2028 82.2418 82.4016 82.8101 82.9549 83.2780 83.3287 83.4198 83.5129 83.8456 84.1125 84.2683 84.5377 84.6816 84.9845 85.0431 85.1892 85.3608 85.6131 85.7125 85.8857 86.0551 86.1842 86.2227 86.3084 86.3497 86.5351 86.8777 87.1099 87.1666 87.5116 87.6091 87.7817 87.9309 88.2030 88.3898 88.5055 88.6433 88.7233 88.9807 89.1350 89.1531 89.3707 89.5743 89.6868 89.7630 90.0381 90.1096 90.3640 90.6579 90.7713 90.8415 91.0699 91.2207 91.6075 91.7285 91.8779 92.1642 92.2974 92.3745 92.5671 92.7110 92.8314 93.0301 93.0412 93.2294 93.5590 93.7812 94.1057 94.2329 94.4371 94.6395 94.9448 95.1018 95.2371 95.3750 95.4328 95.8061 96.0908 96.1931 96.4105 96.5494 96.7980 96.8987 96.9908 97.1360 97.4228 97.5268 97.7713 97.9603 98.1161 98.4236 98.5613 98.6675 98.9706 99.0981 99.7262 99.8111 99.8918 100.1309 100.3082 100.9058 100.9561 101.2725 101.3318 102.3972 102.5152 102.6239 102.7062 103.2425 103.4910 103.5594 103.9681 104.1114 104.3233 104.5433 104.7739 104.8798 105.2663 105.2896 105.5482 105.9950 106.0988 106.3022 106.4628 106.6091 106.7609 107.0683 107.1115 107.2294 107.3683 107.6264 107.8543 107.8964 108.3264 108.4082 108.6167 108.9361 109.1701 109.3387 109.4713 109.9191 110.0016 110.2337 110.6426 110.7931 111.4135 111.4414 111.7880 111.8143 112.0684 112.2932 112.8450 113.0975 113.2192 113.3314 113.5939 113.7851 113.9630 114.2191 114.3102 114.3372 114.5495 115.1738 115.8814 116.1248 116.4481 116.5318 116.5357 116.7096 116.8487 117.2346 117.6317 117.9218 118.0311 118.3788 118.5547 118.8907 118.9861 119.1209 119.3086 119.6520 119.9092 120.2426 120.9513 121.1055 121.1416 121.7250 121.8300 122.4085 122.7295 123.2152 123.3431 123.7568 124.3929 124.8497 125.2735 125.7292 125.9128 126.1074 126.3621 127.2383 127.3337 127.7826 128.2391 128.7329 128.7644 129.3578 129.5725 129.6899 130.3796 131.0645 131.1102 131.3778 131.5807 131.8041 132.1291 132.5962 132.9778 133.2997 133.4315 133.9646 134.3629 134.6315 134.6732 135.5898 136.4351 136.7929 136.9134 137.4383 137.5810 138.2206 138.3404 138.5225 138.7168 138.8911 139.5092 139.7745 140.1376 140.5369 140.5992 141.1427 141.4864 141.8357 141.9431 142.0851 142.1058 142.4178 142.4929 142.8072 142.9298 143.0639 143.1525 143.4457 143.5613 143.6045 143.8329 144.1720 144.3059 144.5845 144.6068 144.7301 145.4158 145.5545 145.6334 145.8267 145.9686 146.3128 146.4848 146.6155 146.7397 146.7845 146.9087 147.0191 147.4436 147.6291 147.7873 148.3634 148.4365 149.1398 149.3009 149.4491 149.6539 149.8040 149.9676 150.5119 150.5966 150.9765 151.4029 151.8011 152.1019 152.6052 152.9197 152.9845 153.3078 153.6592 153.7816 154.0967 154.3238 154.3811 154.8416 155.1168 155.3410 155.8050 156.3342 156.6911 157.9400 158.9901 159.3448 159.8005 160.2336 160.4940 161.2247 162.3488 162.6043 163.0881 163.1650 163.8987 164.1278 164.5660 165.4912 166.0800 166.6398 168.4888 168.6678 168.9044 170.2150 171.0298 171.1977 172.2063 172.7649 173.9290 174.2105 174.5635 175.8112 175.9332 176.2982 177.1095 177.3238 177.6560 178.6988 179.3793 179.9065 181.6952 182.8557 182.9847 184.4433 184.8276 184.9940 185.5385 186.0024 186.2127 186.9016 187.0092 187.0879 187.4007 187.7441 188.0565 188.1093 188.1646 188.2127 188.2975 188.4028 188.6534 188.8830 189.3794 189.5428 190.7350 190.8705 190.9928 191.1327 192.1265 192.3025 192.5152 192.7568 193.1315 193.9064 194.6912 195.3396 195.8269 196.4781 196.6377 197.1669 198.1903 199.5674 201.5549 202.1148 203.1955 204.3945 205.7468 206.0956 206.5639 207.3460 207.5360 209.3549 210.0711 213.8199 216.0381 227.9324 228.4760 228.7147 232.3886 232.6765 234.8661 239.0407 241.0366 241.6946 243.6239 245.6619 248.0265 249.3845 249.6991 250.9563 259.9805 264.0227 275.8651 613.7979 619.4552 630.9005 632.3088 633.8750 634.8634 635.5920 641.9584 644.1054 646.2894 647.6340 650.2474 655.2387 882.1270 891.4375 898.1495 904.0450 1190.5470 1198.3477 1199.9400 1200.0873 1207.7965 1209.2301 1555.8502 1560.5884 1563.8337 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 S F F F O O O O O O N N N N C C C C C C C C C C C C H H H H H H H H H H H 0.881572 -0.160622 -0.155044 -0.171805 -0.298243 -0.502482 -0.493351 -0.295493 -0.428787 -0.474763 -0.183755 0.035633 -0.116961 -0.404195 -0.032116 0.166495 0.340176 -0.082341 0.382604 0.439786 -0.136023 -0.159529 -0.106758 -0.155824 0.599053 -0.110319 0.211065 0.157482 0.159946 0.169672 0.171654 0.132742 0.130907 0.111414 0.137619 0.117275 0.123314 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 S F F F O O O O O O N N N N C C C C C C C C C C C C H H H H H H H H H H H 15.1184 9.1606 9.1550 9.1718 8.2982 8.5025 8.4934 8.2955 8.4288 8.4748 7.1838 6.9644 7.1170 7.4042 6.0321 5.8335 5.6598 6.0823 5.6174 5.5602 6.1360 6.1595 6.1068 6.1558 5.4009 6.1103 0.7889 0.8425 0.8401 0.8303 0.8283 0.8673 0.8691 0.8886 0.8624 0.8827 0.8767 16.0000 9.0000 9.0000 9.0000 8.0000 8.0000 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8816 -0.1606 -0.1550 -0.1718 -0.2982 -0.5025 -0.4934 -0.2955 -0.4288 -0.4748 -0.1838 0.0356 -0.1170 -0.4042 -0.0321 0.1665 0.3402 -0.0823 0.3826 0.4398 -0.1360 -0.1595 -0.1068 -0.1558 0.5991 -0.1103 0.2111 0.1575 0.1599 0.1697 0.1717 0.1327 0.1309 0.1114 0.1376 0.1173 0.1233 5.8313 1.1523 1.1562 1.1220 2.1005 1.9887 2.0058 2.1452 2.0795 2.0440 3.1321 3.1457 3.2909 2.7664 3.7472 3.8967 4.4136 3.9352 4.3098 4.1148 3.9947 3.9393 3.9110 3.8527 4.5774 3.8332 1.0278 1.0130 1.0070 0.9859 0.9836 0.9904 0.9909 1.0157 0.9911 0.9957 0.9935 5.8313 1.1523 1.1562 1.1220 2.1005 1.9887 2.0058 2.1452 2.0795 2.0440 3.1321 3.1457 3.2909 2.7664 3.7472 3.8967 4.4136 3.9352 4.3098 4.1148 3.9947 3.9393 3.9110 3.8527 4.5774 3.8332 1.0278 1.0130 1.0070 0.9859 0.9836 0.9904 0.9909 1.0157 0.9911 0.9957 0.9935 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 1.8649 1.8728 0.9830 0.9203 1.1490 1.1550 1.0796 0.9141 1.1334 1.2266 0.8619 1.9431 1.9287 1.1665 0.9147 0.8877 1.1101 1.0923 1.1746 1.1652 0.8979 1.6323 1.3313 1.3722 1.4606 1.4312 0.9547 1.4051 0.9545 1.4141 0.9810 0.9731 0.9749 0.9749 0.9722 0.9785 0.9775 0.9792 0 5 0 6 0 10 0 14 1 24 2 24 3 24 4 15 4 24 7 19 7 25 8 16 9 18 10 16 10 26 11 13 11 16 11 18 12 18 12 19 12 23 13 19 14 15 14 17 15 20 17 21 17 27 20 22 20 28 21 22 21 29 22 30 23 31 23 32 23 33 25 34 25 35 25 36 -0.021746465 -1832.212911796296 -10.24233 7.56971 -2.67262 -1.14110 3.79378 2.65268 -5.56190 7.08610 1.52420 4.06237 10.32572