Orca 4.2.1 RELEASE 1 2 3 4 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 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 O O O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 1 1 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 284.1821999999998 AuxInfo=1/0/N:16,22,15,19,13,12,17,18,9,14,8,7,10,11,21,20,6,5,4,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:38nOO1OO1NNC3C3C3C3C3C3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;s5;;s7s8;s6;s1;s7;s8;s10s11;s12s13;s8;s10;s11;s17s18;s1s2s5;s3s4s6;s3;s9;s12;s13;s14;s15;s5;s17;s18;s16;s16;s16;s19;s6;s22;s22;s22;/rC:-.1518,-.3416,.7999;-1.3704,-1.3149,-.8374;6.0865,1.2517,-.4926;4.0036,1.9201,.027;-2.2829,.1752,.6409;4.5261,-.2853,-.3116;-3.6146,.2384,.2075;-5.6646,1.5387,.185;-4.3284,1.3922,.5323;3.3251,-.94,-.0429;.9911,-1.0505,.4778;-4.25,-.7938,-.4756;-6.289,.5057,-.5126;2.1159,-.2909,.2;-5.5832,-.6418,-.8325;-6.4255,2.7738,.5642;3.3631,-2.3357,-.0317;1.015,-2.4333,.5129;2.2208,-3.0641,.2432;-1.2915,-.5651,.1043;4.7965,1.0416,-.2348;6.5405,2.6033,-.4502;-3.8265,2.1916,1.0664;-3.7363,-1.7088,-.7238;-7.3284,.5999,-.8018;2.0338,.784,.1898;-6.0756,-1.4443,-1.3659;-2.0193,.8339,1.3594;4.2948,-2.8511,-.2287;.1345,-3.0109,.7558;-5.7607,3.5854,.8561;-7.0459,3.1263,-.2598;-7.0928,2.5779,1.4055;2.2722,-4.1442,.2571;5.3099,-.8876,-.5183;6.3832,3.0504,.5307;6.0546,3.2134,-1.211;7.6061,2.5628,-.6546; 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 1254 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 158 Dim 906 ENuc 1633.9360766680 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 7.046e-06 Time for diagonalization 0.163 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.094 sec Total time needed 0.258 sec 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 284.1821999999998 AuxInfo=1/0/N:16,22,15,19,13,12,17,18,9,14,8,7,10,11,21,20,6,5,4,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:38nOO1OO1NNC3C3C3C3C3C3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;s5;;s7s8;s6;s1;s7;s8;s10s11;s12s13;s8;s10;s11;s17s18;s1s2s5;s3s4s6;s3;s9;s12;s13;s14;s15;s5;s17;s18;s16;s16;s16;s19;s6;s22;s22;s22;/rC:-.1518,-.3416,.7999;-1.3704,-1.3149,-.8374;6.0865,1.2517,-.4926;4.0036,1.9201,.027;-2.2829,.1752,.6409;4.5261,-.2853,-.3116;-3.6146,.2384,.2075;-5.6646,1.5387,.185;-4.3284,1.3922,.5323;3.3251,-.94,-.0429;.9911,-1.0505,.4778;-4.25,-.7938,-.4756;-6.289,.5057,-.5126;2.1159,-.2909,.2;-5.5832,-.6418,-.8325;-6.4255,2.7738,.5642;3.3631,-2.3357,-.0317;1.015,-2.4333,.5129;2.2208,-3.0641,.2432;-1.2915,-.5651,.1043;4.7965,1.0416,-.2348;6.5405,2.6033,-.4502;-3.8265,2.1916,1.0664;-3.7363,-1.7088,-.7238;-7.3284,.5999,-.8018;2.0338,.784,.1898;-6.0756,-1.4443,-1.3659;-2.0193,.8339,1.3594;4.2948,-2.8511,-.2287;.1345,-3.0109,.7558;-5.7607,3.5854,.8561;-7.0459,3.1263,-.2598;-7.0928,2.5779,1.4055;2.2722,-4.1442,.2571;5.3099,-.8876,-.5183;6.3832,3.0504,.5307;6.0546,3.2134,-1.211;7.6061,2.5628,-.6546; 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" 284.1821999999998 AuxInfo=1/0/N:16,22,15,19,13,12,17,18,9,14,8,7,10,11,21,20,6,5,4,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:38nOO1OO1NNC3C3C3C3C3C3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;s5;;s7s8;s6;s1;s7;s8;s10s11;s12s13;s8;s10;s11;s17s18;s1s2s5;s3s4s6;s3;s9;s12;s13;s14;s15;s5;s17;s18;s16;s16;s16;s19;s6;s22;s22;s22;/rC:-.1518,-.3416,.7999;-1.3704,-1.3149,-.8374;6.0865,1.2517,-.4926;4.0036,1.9201,.027;-2.2829,.1752,.6409;4.5261,-.2853,-.3116;-3.6146,.2384,.2075;-5.6646,1.5387,.185;-4.3284,1.3922,.5323;3.3251,-.94,-.0429;.9911,-1.0505,.4778;-4.25,-.7938,-.4756;-6.289,.5057,-.5126;2.1159,-.2909,.2;-5.5832,-.6418,-.8325;-6.4255,2.7738,.5642;3.3631,-2.3357,-.0317;1.015,-2.4333,.5129;2.2208,-3.0641,.2432;-1.2915,-.5651,.1043;4.7965,1.0416,-.2348;6.5405,2.6033,-.4502;-3.8265,2.1916,1.0664;-3.7363,-1.7088,-.7238;-7.3284,.5999,-.8018;2.0338,.784,.1898;-6.0756,-1.4443,-1.3659;-2.0193,.8339,1.3594;4.2948,-2.8511,-.2287;.1345,-3.0109,.7558;-5.7607,3.5854,.8561;-7.0459,3.1263,-.2598;-7.0928,2.5779,1.4055;2.2722,-4.1442,.2571;5.3099,-.8876,-.5183;6.3832,3.0504,.5307;6.0546,3.2134,-1.211;7.6061,2.5628,-.6546; Epsilon 78.3550 Refrac 1.0000 Rsolv 1.3000 Surface type GEPOL SES Epsilon function type CPCM O N C H 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! ( 0.1s) GEPOL surface points 1381 GEPOL Volume 2023.8014 GEPOL Surface-area 1142.1239 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.3s -1029.90499531 1633.93607667 -2663.84107198 -4647.50558058 1983.66450860 -0.04228509 -2055.49695571 1025.59196040 2.00420541 78.999976822214 78.999976822214 157.999953644427 -97.689129419521 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -525.0613 -524.7732 -523.1030 -523.0222 -393.6420 -393.6408 -284.2647 -284.1045 -281.6905 -281.3750 -281.1400 -280.8598 -280.0397 -279.9256 -279.8179 -279.7717 -279.7398 -279.7155 -279.6402 -279.6103 -279.4779 -279.2612 -34.1502 -33.9077 -31.5451 -31.2252 -29.3737 -29.3196 -26.8149 -26.5410 -24.4466 -24.1321 -24.0196 -23.4432 -22.6508 -21.7969 -21.3463 -20.5252 -19.8037 -19.6623 -19.0343 -18.5643 -18.1669 -17.9122 -17.0993 -16.9187 -16.6800 -16.5162 -16.3047 -16.2222 -15.7676 -15.5466 -15.2792 -14.9824 -14.7696 -14.5322 -14.4161 -14.3123 -14.2528 -14.1496 -13.7967 -13.3266 -13.1143 -12.9889 -12.9185 -12.6306 -12.5334 -12.2384 -11.8772 -11.8587 -11.2939 -11.2130 -11.1861 -10.9033 -10.7643 -9.4126 -9.1707 -8.5790 -8.4570 1.3283 1.4871 1.7342 1.7871 3.4760 3.5438 3.6541 3.7749 3.9498 4.0904 4.2795 4.4008 4.5712 4.8473 4.9538 5.1160 5.3092 5.3603 5.5655 5.6607 5.7772 5.8986 5.9964 6.0335 6.1152 6.4403 6.4620 6.7418 6.8908 6.9515 7.2574 7.3881 7.5503 7.5707 7.6221 7.7230 7.8649 8.0293 8.2282 8.2654 8.3932 8.4204 8.5784 8.6552 8.8848 9.0377 9.1475 9.3312 9.4407 9.5341 9.5840 9.7567 10.0234 10.1085 10.2134 10.3710 10.5256 10.6017 10.7343 10.8387 11.0223 11.1372 11.1658 11.4142 11.4919 11.6221 11.7570 11.8283 11.9174 12.0886 12.1888 12.2828 12.4433 12.5243 12.7769 12.8698 13.0127 13.1089 13.3060 13.3410 13.4930 13.6219 13.8487 13.9469 14.0400 14.1656 14.2710 14.3323 14.3625 14.5070 14.6076 14.7027 14.7100 14.7569 14.8324 15.0345 15.1587 15.5390 15.5774 15.6604 15.7616 15.9092 16.1446 16.2174 16.2932 16.5413 16.5931 16.6954 16.8310 16.9878 17.2195 17.2555 17.3538 17.5521 17.9342 18.0981 18.1683 18.3720 18.4400 18.5565 19.0028 19.1018 19.1544 19.3953 19.6057 19.6872 19.8741 19.9426 19.9561 20.2943 20.3551 20.4639 20.6045 20.7132 20.9767 21.0998 21.1446 21.2996 21.4376 21.6571 21.8090 21.8843 22.0029 22.1125 22.2690 22.4800 22.7281 22.9032 23.0450 23.2557 23.4812 23.8571 23.9651 24.0473 24.2467 24.3369 24.6063 24.7500 24.8631 25.1153 25.3257 25.4313 25.6392 25.7269 26.1504 26.2991 26.3715 26.6147 26.7409 26.8134 27.0536 27.1317 27.2330 27.6536 27.7854 27.8074 28.1508 28.2142 28.3155 28.4621 28.5421 28.8581 29.0083 29.0845 29.2878 29.4044 29.6038 29.6643 29.8550 29.9282 30.1756 30.3366 30.4408 30.5278 30.8329 31.0462 31.2413 31.3729 31.7373 32.0371 32.0994 32.1472 32.4176 32.6756 32.8178 33.1094 33.2682 33.6900 33.7832 34.0046 34.2655 34.4288 34.5292 34.8063 34.9580 35.1331 35.2997 35.6771 35.7892 35.8797 36.1588 36.2663 36.6107 36.7654 36.9258 37.1516 37.3816 37.5717 37.7375 37.7871 38.0203 38.2709 38.3378 38.4730 38.5853 38.7014 38.8812 39.0031 39.0857 39.3018 39.7173 39.8930 39.9453 40.0898 40.4369 40.4959 40.7497 40.8468 41.0406 41.1729 41.2560 41.3855 41.5227 41.6735 41.8697 42.0855 42.1578 42.3591 42.4318 42.7020 42.7704 42.9626 43.0553 43.2303 43.3386 43.6504 43.7148 43.9936 44.0413 44.2774 44.4961 44.5447 44.9143 45.0998 45.1861 45.4064 45.6106 45.8095 45.9422 45.9799 46.3247 46.4651 46.5367 46.7721 46.8959 47.4815 47.8228 47.8747 48.1159 48.1877 48.4138 48.4678 48.6708 48.8863 48.9974 49.1727 49.4918 49.6931 50.2489 50.3427 50.6657 50.7169 50.8349 51.2730 51.7858 52.0093 52.3788 52.6481 53.0820 53.6038 53.6681 53.9722 54.4574 54.8310 54.8978 55.0061 55.2092 55.6977 55.8406 56.3939 56.4739 56.5719 56.9684 57.0827 57.2601 57.3821 57.7205 58.1722 58.2359 58.6344 58.7840 58.9546 59.3477 59.7222 59.8135 60.0603 60.5107 60.8905 61.1212 61.2555 61.5669 61.7292 62.1525 62.5146 62.9594 63.3378 63.6186 64.0372 64.4717 64.8620 64.9485 65.0993 65.4708 65.6329 65.6931 65.8159 66.4997 66.7351 67.0375 67.2266 67.7072 68.1008 68.3236 68.5762 68.6855 68.7465 69.5909 69.9225 70.1785 70.4028 70.5637 71.2363 71.7430 72.1678 72.3467 72.4388 72.7028 73.4284 73.7555 74.4051 74.5669 74.6640 75.1044 75.1980 75.4717 75.8060 75.9191 76.0749 76.1270 76.3787 76.4695 76.8528 76.9404 77.1054 77.4806 77.5383 77.9453 78.1021 78.1607 78.4815 78.6973 78.7971 78.8291 78.9596 79.0920 79.2848 79.3778 79.5008 79.7840 79.9435 80.0233 80.1114 80.1972 80.3860 80.8004 81.3003 81.4700 81.7771 81.9284 82.0232 82.1587 82.3536 82.4647 82.6442 82.7673 82.8425 83.0005 83.0316 83.3941 83.4294 83.5652 83.7137 83.8574 84.1623 84.1885 84.4379 84.5089 84.6357 84.8035 84.9566 85.1786 85.3542 85.3887 85.7169 85.9165 85.9792 86.0922 86.2643 86.2987 86.4750 86.7957 86.9226 86.9746 87.2908 87.3840 87.5812 87.7724 87.9588 88.1434 88.2866 88.4598 88.5431 88.6773 88.7486 88.9970 89.0851 89.3849 89.5583 89.8160 89.9295 89.9639 90.2068 90.2898 90.4274 90.4993 90.8523 90.9274 91.4046 91.4888 91.5902 91.8087 91.9630 92.2127 92.3211 92.4638 92.5957 92.6424 92.7953 93.0303 93.2678 93.3532 93.5573 93.6751 93.7908 93.9383 93.9539 94.2968 94.4910 94.7101 95.1551 95.2103 95.3534 95.5047 95.5368 95.7449 95.9243 96.0695 96.4187 96.4654 96.6024 96.6728 96.9343 97.1171 97.2616 97.2828 97.5681 97.7254 97.9325 97.9822 98.1026 98.2209 98.3967 98.4612 98.6722 98.7492 99.0590 99.2620 99.3268 99.6513 99.6950 100.1990 100.4552 100.5326 101.0388 101.3408 101.4978 101.6346 102.1831 102.3616 102.7051 102.9032 103.1374 103.2910 103.4114 103.5979 103.6443 104.0534 104.1161 104.9754 105.2856 105.3590 105.4839 105.5193 105.7450 105.8357 106.0985 106.1494 106.1924 106.5434 106.6424 106.7247 106.8590 107.2802 107.4959 107.5866 107.7973 108.0320 108.2319 108.3995 108.7378 108.8166 108.8937 109.0795 109.4012 109.7642 109.9505 110.1371 110.2835 110.6418 110.6544 110.8601 111.0654 111.2303 111.3051 111.7731 111.8052 112.0429 112.3389 112.4592 112.7679 113.0932 113.2341 113.3914 113.5033 113.8557 114.0846 114.1099 114.3189 114.6027 114.9585 115.2518 115.3838 115.8788 116.0013 116.1842 116.3121 116.5509 116.6778 116.7358 116.8281 117.0562 117.3596 117.5868 117.7542 117.9238 118.1726 118.2088 118.6294 118.7485 118.8633 118.9618 119.3014 119.4077 119.7118 119.7155 120.1857 120.5560 120.7338 120.9091 121.3378 121.7350 121.9111 122.1265 122.4282 122.7153 122.7963 123.5437 123.6290 123.9817 124.8153 125.0301 125.5369 125.6498 125.7851 126.0021 126.0615 126.2152 126.3755 126.7221 127.4169 128.0990 128.3314 128.6237 129.0148 129.3076 129.5324 129.6344 129.9756 130.1201 130.3326 130.5916 130.8183 131.1778 131.2951 131.4338 131.7950 132.0052 132.1136 132.4314 133.1326 133.2156 133.2788 133.7145 133.8809 134.4310 134.9772 135.1087 135.4735 135.8844 135.9709 136.5615 136.6810 136.8869 136.9869 137.3488 137.5896 138.2956 138.6267 138.7834 139.4510 139.7268 140.4487 140.7320 141.0870 141.5844 141.6226 141.7427 141.8880 142.1153 142.7182 143.4640 143.4981 144.0756 144.1821 144.4163 144.8957 144.9353 145.0194 145.0837 145.2314 145.5294 145.9725 146.4407 146.5800 147.3793 147.8129 147.9393 148.1244 148.1483 148.6164 148.8756 149.1004 149.3140 149.3632 149.5985 150.1283 150.2661 150.3585 150.5306 150.7578 151.0915 151.4761 151.8493 152.1697 152.8637 153.2545 153.8190 154.0270 154.1380 154.2949 154.7156 155.0894 155.5803 155.8327 156.3296 156.6112 157.0132 157.1937 157.9020 158.3524 158.9951 159.1883 160.4950 160.6938 161.3093 161.6415 161.8332 162.2450 163.3435 164.5465 164.6946 166.1501 167.2550 167.9456 168.3459 168.7126 169.7423 170.4477 171.0037 171.3225 172.6739 173.4452 173.9752 175.0855 175.8856 176.7946 177.3253 178.2440 178.5732 178.8650 180.5452 181.0809 181.4868 181.7039 182.5828 185.0715 185.3673 185.7945 186.3506 186.7629 187.3454 188.4361 189.3049 191.3994 192.9796 194.6214 195.1832 195.4428 197.1635 198.3700 199.2045 205.7692 205.9635 207.1442 207.6171 619.6221 620.1500 631.2221 632.6784 634.0744 634.2517 635.6628 635.8912 636.8570 637.6298 643.6481 645.6107 646.7650 647.9466 656.2600 657.8543 903.5077 904.4009 1196.7572 1197.6219 1205.8137 1212.0105 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 O O O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.328377 -0.489528 -0.324803 -0.522418 -0.152398 -0.144239 0.183007 0.025868 -0.215287 0.181277 0.237100 -0.246491 -0.223842 -0.231025 -0.128568 -0.206298 -0.227935 -0.210015 -0.116777 0.520380 0.549703 -0.119506 0.124863 0.148991 0.143726 0.150070 0.160070 0.176218 0.140517 0.148280 0.093006 0.100804 0.105975 0.163133 0.170626 0.116533 0.118135 0.129227 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 O O O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 8.3284 8.4895 8.3248 8.5224 7.1524 7.1442 5.8170 5.9741 6.2153 5.8187 5.7629 6.2465 6.2238 6.2310 6.1286 6.2063 6.2279 6.2100 6.1168 5.4796 5.4503 6.1195 0.8751 0.8510 0.8563 0.8499 0.8399 0.8238 0.8595 0.8517 0.9070 0.8992 0.8940 0.8369 0.8294 0.8835 0.8819 0.8708 8.0000 8.0000 8.0000 8.0000 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 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 -0.3284 -0.4895 -0.3248 -0.5224 -0.1524 -0.1442 0.1830 0.0259 -0.2153 0.1813 0.2371 -0.2465 -0.2238 -0.2310 -0.1286 -0.2063 -0.2279 -0.2100 -0.1168 0.5204 0.5497 -0.1195 0.1249 0.1490 0.1437 0.1501 0.1601 0.1762 0.1405 0.1483 0.0930 0.1008 0.1060 0.1631 0.1706 0.1165 0.1181 0.1292 2.0957 2.0149 2.0740 1.9800 3.2503 3.2472 3.7756 3.7457 3.9778 3.8604 3.8126 3.9658 3.9353 4.0285 3.9126 3.8927 3.9343 3.9747 3.9064 4.2427 4.2298 3.8601 1.0166 1.0255 1.0000 1.0446 0.9906 1.0186 1.0078 1.0049 1.0053 0.9979 0.9934 0.9885 1.0209 0.9934 0.9927 0.9952 2.0957 2.0149 2.0740 1.9800 3.2503 3.2472 3.7756 3.7457 3.9778 3.8604 3.8126 3.9658 3.9353 4.0285 3.9126 3.8927 3.9343 3.9747 3.9064 4.2427 4.2298 3.8601 1.0166 1.0255 1.0000 1.0446 0.9906 1.0186 1.0078 1.0049 1.0053 0.9979 0.9934 0.9885 1.0209 0.9934 0.9927 0.9952 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.8822 1.1040 1.8568 1.1759 0.8743 1.8089 1.0196 1.2372 0.9525 1.0701 1.1993 0.9517 1.3743 1.3577 1.4482 1.3543 0.9425 0.9653 1.3949 1.3253 1.4715 1.3984 1.4380 0.9661 1.4437 0.9933 0.9354 0.9805 0.9994 0.9886 0.9729 1.4644 0.9802 1.3999 0.9786 0.9776 0.9826 0.9826 0.9775 0 10 0 19 1 19 2 20 2 21 3 20 4 6 4 19 4 27 5 9 5 20 5 34 6 8 6 11 7 8 7 12 7 15 8 22 9 13 9 16 10 13 10 17 11 14 11 23 12 14 12 24 13 25 14 26 15 30 15 31 15 32 16 18 16 28 17 18 17 29 18 33 21 35 21 36 21 37 -0.013923463 -1029.918918771495 -8.24131 9.40698 1.16566 7.62657 -7.35910 0.26746 0.48031 0.38134 0.86164 1.47402 3.74666