Orca 5.0.2 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 38 39 40 O O O O N C 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 H H H 1 1 1 1 2 3 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 4 4 4 282.1861999999998 AuxInfo=1/0/N:22,18,21,19,20,16,17,10,11,12,13,7,6,8,14,9,15,5,4,3,1,2/E:(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,19.1/rA:41nOOOO1NCCC3C3C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s5s6;s1;s2;s8;s8;s9s10;s9s11;s2;s3s4s5;s14;s14;s3;s16;s17;s19s20;s18;s6;s6;s7;s7;s10;s11;s12;s13;s5;s16;s17;s18;s18;s19;s20;s21;s22;s22;s22;/rC:-2.1114,-.8489,.2726;3.1059,-2.5956,.4953;-4.4087,3.1408,.8313;-4.3138,2.6071,-1.3604;-4.3355,1.0093,.2546;-2.7337,-.4627,-.9417;-4.1733,-.1177,-.6333;-.8176,-1.2398,.2491;1.8239,-2.0986,.3971;-.2617,-1.608,1.4737;-.0354,-1.3018,-.9015;1.0542,-2.0276,1.5486;1.2817,-1.7364,-.8241;4.1606,-1.8303,.0778;-4.3403,2.2773,-.1868;5.3207,-2.5151,-.2658;4.1215,-.4417,.0289;-4.4297,4.5424,.5298;6.4453,-1.8053,-.6571;5.2547,.2539,-.3723;6.4187,-.418,-.7177;-3.0545,5.0959,.2395;-2.2172,.3947,-1.3858;-2.715,-1.282,-1.6684;-4.6881,.0773,-1.5729;-4.6685,-.9771,-.1819;-.865,-1.5605,2.3713;-.4304,-1.0276,-1.8699;1.4774,-2.3095,2.5042;1.8746,-1.7918,-1.7285;-4.2732,.8452,1.2469;5.3401,-3.5968,-.2244;3.2274,.1031,.3028;-4.8388,5.0044,1.4266;-5.1221,4.7446,-.2884;7.3449,-2.3445,-.9237;5.2216,1.3349,-.4088;7.2962,.1324,-1.0291;-3.1269,6.178,.125;-2.3658,4.8962,1.0609;-2.6272,4.6936,-.6781; 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 1287 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 160 Dim 948 ENuc 1650.6415470917 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 7.442e-06 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 0.371 sec Total time needed 0.794 sec 8 8 8 8 7 6 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 1 1 1 282.1861999999998 AuxInfo=1/0/N:22,18,21,19,20,16,17,10,11,12,13,7,6,8,14,9,15,5,4,3,1,2/E:(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,19.1/rA:41nOOOO1NCCC3C3C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s5s6;s1;s2;s8;s8;s9s10;s9s11;s2;s3s4s5;s14;s14;s3;s16;s17;s19s20;s18;s6;s6;s7;s7;s10;s11;s12;s13;s5;s16;s17;s18;s18;s19;s20;s21;s22;s22;s22;/rC:-2.1114,-.8489,.2726;3.1059,-2.5956,.4953;-4.4087,3.1408,.8313;-4.3138,2.6071,-1.3604;-4.3355,1.0093,.2546;-2.7337,-.4627,-.9417;-4.1733,-.1177,-.6333;-.8176,-1.2398,.2491;1.8239,-2.0986,.3971;-.2617,-1.608,1.4737;-.0354,-1.3018,-.9015;1.0542,-2.0276,1.5486;1.2817,-1.7364,-.8241;4.1606,-1.8303,.0778;-4.3403,2.2773,-.1868;5.3207,-2.5151,-.2658;4.1215,-.4417,.0289;-4.4297,4.5424,.5298;6.4453,-1.8053,-.6571;5.2547,.2539,-.3723;6.4187,-.418,-.7177;-3.0545,5.0959,.2395;-2.2172,.3947,-1.3858;-2.715,-1.282,-1.6684;-4.6881,.0773,-1.5729;-4.6685,-.9771,-.1819;-.865,-1.5605,2.3713;-.4304,-1.0276,-1.8699;1.4774,-2.3095,2.5042;1.8746,-1.7918,-1.7285;-4.2732,.8452,1.2469;5.3401,-3.5968,-.2244;3.2274,.1031,.3027;-4.8388,5.0044,1.4266;-5.1221,4.7446,-.2884;7.3449,-2.3445,-.9237;5.2216,1.3349,-.4088;7.2962,.1324,-1.0291;-3.1269,6.178,.125;-2.3658,4.8962,1.0609;-2.6272,4.6936,-.6781; 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" 282.1861999999998 AuxInfo=1/0/N:22,18,21,19,20,16,17,10,11,12,13,7,6,8,14,9,15,5,4,3,1,2/E:(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,19.1/rA:41nOOOO1NCCC3C3C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s5s6;s1;s2;s8;s8;s9s10;s9s11;s2;s3s4s5;s14;s14;s3;s16;s17;s19s20;s18;s6;s6;s7;s7;s10;s11;s12;s13;s5;s16;s17;s18;s18;s19;s20;s21;s22;s22;s22;/rC:-2.1114,-.8489,.2726;3.1059,-2.5956,.4953;-4.4087,3.1408,.8313;-4.3138,2.6071,-1.3604;-4.3355,1.0093,.2546;-2.7337,-.4627,-.9417;-4.1733,-.1177,-.6333;-.8176,-1.2398,.2491;1.8239,-2.0986,.3971;-.2617,-1.608,1.4737;-.0354,-1.3018,-.9015;1.0542,-2.0276,1.5486;1.2817,-1.7364,-.8241;4.1606,-1.8303,.0778;-4.3403,2.2773,-.1868;5.3207,-2.5151,-.2658;4.1215,-.4417,.0289;-4.4297,4.5424,.5298;6.4453,-1.8053,-.6571;5.2547,.2539,-.3723;6.4187,-.418,-.7177;-3.0545,5.0959,.2395;-2.2172,.3947,-1.3858;-2.715,-1.282,-1.6684;-4.6881,.0773,-1.5729;-4.6685,-.9771,-.1819;-.865,-1.5605,2.3713;-.4304,-1.0276,-1.8699;1.4774,-2.3095,2.5042;1.8746,-1.7918,-1.7285;-4.2732,.8452,1.2469;5.3401,-3.5968,-.2244;3.2274,.1031,.3028;-4.8388,5.0044,1.4266;-5.1221,4.7446,-.2884;7.3449,-2.3445,-.9237;5.2216,1.3349,-.4088;7.2962,.1324,-1.0291;-3.1269,6.178,.125;-2.3658,4.8962,1.0609;-2.6272,4.6936,-.6781; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW 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! ( 0.0s) GEPOL surface points 2456 GEPOL Volume 2029.1015 GEPOL Surface-area 1218.7476 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -1015.02145838 1650.64154709 -2665.66300547 -4659.55531118 1993.89230571 -0.03588009 -2025.64623376 1010.62477538 2.00435046 80.000033908064 80.000033908064 160.000067816127 -97.181667016530 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -524.5119 -524.4884 -524.2739 -522.7315 -393.0870 -283.8031 -281.5353 -281.4531 -281.2765 -280.9873 -280.9867 -280.5462 -279.8556 -279.8286 -279.7893 -279.7787 -279.7786 -279.7301 -279.6996 -279.6594 -279.5595 -279.1751 -33.5927 -32.7737 -32.4718 -30.9443 -28.6241 -26.8701 -26.4761 -24.6037 -24.0285 -23.8425 -23.6280 -23.4628 -22.6571 -21.3330 -20.3776 -20.2742 -19.7130 -19.4449 -18.9703 -18.5914 -17.8824 -17.8156 -17.4369 -16.7137 -16.5178 -16.3561 -15.9373 -15.8245 -15.7482 -15.1605 -14.9567 -14.7861 -14.6519 -14.5003 -14.3618 -14.3283 -14.0605 -13.9211 -13.5954 -13.3740 -13.1869 -13.1069 -12.8177 -12.7364 -12.5945 -12.3935 -12.0549 -11.8506 -11.7739 -11.5525 -11.2097 -10.9613 -10.6644 -9.7174 -9.6068 -9.4057 -8.8977 -8.1286 1.3356 1.8011 1.8416 2.2820 3.2019 3.6167 3.8491 3.9857 4.0285 4.1156 4.4589 4.5941 4.7212 4.7971 4.8549 4.9947 5.2093 5.2258 5.3162 5.5541 5.5768 5.6266 5.7578 5.8225 6.0181 6.1402 6.1893 6.3425 6.4019 6.5211 6.7496 7.0357 7.1511 7.3993 7.5681 7.6475 7.8517 7.8858 7.9522 8.0397 8.0561 8.1550 8.3268 8.4905 8.6077 8.7135 8.7308 8.8621 8.9219 9.1189 9.1822 9.3250 9.5114 9.7315 9.9276 10.0369 10.0815 10.2252 10.3350 10.4216 10.7444 10.7874 10.9452 11.0039 11.1219 11.4327 11.5811 11.7252 11.7799 12.0707 12.1145 12.1875 12.2006 12.3955 12.5232 12.6012 12.7791 12.8553 12.9139 13.0185 13.0752 13.1998 13.3076 13.4182 13.4552 13.6258 13.7859 13.8591 13.9268 13.9948 14.0602 14.1420 14.2307 14.2914 14.3433 14.4184 14.5069 14.6523 14.8075 14.8723 15.0659 15.1422 15.2038 15.4188 15.4713 15.8012 15.8642 15.9453 16.0050 16.0612 16.1849 16.2416 16.3941 16.5687 16.7298 16.8522 17.0332 17.1437 17.3864 17.4720 17.7156 17.7512 17.9957 18.1952 18.3680 18.8120 18.8902 18.9197 19.3398 19.4198 19.6602 19.7280 19.7984 19.9264 20.0480 20.2643 20.3519 20.4942 20.6271 20.7508 20.8787 21.0151 21.1755 21.4666 21.4989 21.7440 21.8421 22.0380 22.1900 22.2585 22.4470 22.7065 22.7913 23.1177 23.1593 23.3554 23.6766 23.8732 24.0013 24.1404 24.2141 24.4755 24.4874 24.6591 24.8762 25.0861 25.1814 25.3342 25.3893 25.5088 25.7126 26.0287 26.2131 26.3573 26.6303 26.8259 27.0392 27.2398 27.3353 27.5195 27.6454 27.7751 27.8918 28.0414 28.2172 28.6112 28.8855 28.9353 28.9777 29.1241 29.2043 29.3236 29.5182 29.6389 29.6772 29.8981 29.9698 30.1214 30.3346 30.3935 30.7489 30.9030 31.0063 31.2483 31.3897 31.6762 31.9290 32.0615 32.1751 32.2377 32.3255 32.5783 32.6963 32.8866 33.0250 33.1942 33.4644 33.8245 34.0524 34.1931 34.3352 34.4178 34.6693 35.0236 35.0983 35.1436 35.1717 35.2595 35.4450 35.6330 35.8194 35.9326 35.9806 36.2682 36.3636 36.6502 37.0127 37.1343 37.5315 37.6672 37.7681 37.8807 38.0502 38.1944 38.3035 38.4783 38.5671 39.0120 39.0763 39.2285 39.4462 39.5882 39.8114 39.9504 40.0222 40.1168 40.2566 40.3283 40.5127 40.6189 40.7414 40.9380 40.9660 41.4428 41.5007 41.7860 41.9280 41.9810 42.0708 42.2178 42.4609 42.5958 42.8168 42.8549 43.1216 43.2741 43.4006 43.7507 43.7904 43.8869 44.0235 44.0908 44.2607 44.3115 44.5592 44.7037 44.7199 44.8517 45.1340 45.1492 45.4905 45.5504 45.6063 45.9057 45.9316 46.2276 46.3619 46.6088 46.8790 47.0407 47.2011 47.6555 47.9021 48.0942 48.3509 48.5201 48.5563 48.8448 48.9852 49.3046 49.3422 49.6104 49.8136 50.2678 50.7170 50.9005 51.6374 51.7316 52.1386 52.5281 52.8247 52.8748 53.0489 53.2824 53.5814 53.7277 54.4127 54.5494 54.8987 55.0013 55.0669 55.4954 55.5878 55.8922 56.1175 56.2269 56.4581 56.6947 56.9054 57.0685 57.3313 57.5784 57.9391 58.2804 58.4670 58.4972 58.9207 59.3618 59.5279 59.9451 60.0957 60.2137 60.5737 60.6970 60.8910 61.2697 61.4023 62.0424 62.3730 63.0386 63.3182 63.5544 63.8096 64.0491 64.1909 64.5035 64.8579 65.0292 65.3121 65.7210 65.7954 66.3239 66.4037 66.8510 66.9526 67.0531 67.4582 67.5876 67.7416 68.0809 68.2213 68.6019 68.9584 69.0369 69.4925 70.2157 70.2900 70.5240 71.5379 71.9237 72.0508 72.3659 72.6096 72.8620 73.3981 73.4740 73.5122 73.7112 73.7533 74.0724 74.4323 74.6849 74.9058 75.2879 75.5875 75.8060 75.8932 76.1154 76.2932 76.6902 76.8753 77.1545 77.3274 77.3832 77.4973 77.7627 77.8008 77.9718 78.2868 78.3739 78.4601 78.5583 78.6857 79.2125 79.3176 79.4157 79.4964 79.5764 79.8786 79.9941 80.3875 80.4134 80.5676 80.7413 80.9188 81.0775 81.1443 81.3758 81.5666 81.8212 81.9687 82.1138 82.3988 82.5556 82.5760 82.8199 82.9078 83.0501 83.2970 83.4141 83.5249 83.7865 84.0392 84.2443 84.3103 84.5663 84.8420 84.9993 85.2731 85.3205 85.3972 85.5156 85.6234 85.7441 85.8127 85.9491 85.9851 86.1179 86.2379 86.5260 86.6439 86.8282 86.9770 87.0705 87.3404 87.4303 87.4992 87.7462 88.0093 88.1520 88.1929 88.3221 88.5306 88.6289 88.7167 88.8282 88.8777 88.9793 89.0601 89.3384 89.4053 89.5927 89.6416 89.8371 89.9587 90.2465 90.3681 90.6014 90.7436 91.0458 91.1629 91.4062 91.4688 91.6852 91.8288 92.2241 92.3055 92.5107 92.6050 92.6255 92.6752 92.8108 93.2536 93.2787 93.3300 93.5619 93.5665 93.6888 93.7893 93.8738 94.0520 94.3607 94.4242 94.6027 94.8198 94.9975 95.3534 95.4852 95.5670 95.7221 96.0453 96.1389 96.3357 96.4944 96.8231 96.9348 97.0151 97.3995 97.4594 97.6804 97.6959 98.0015 98.1732 98.3222 98.5389 98.7644 98.8686 98.9464 99.1519 99.4128 99.4200 99.6537 99.7497 100.2555 100.4423 100.4881 100.7843 101.0127 101.1686 101.3992 101.5335 101.7886 102.0735 102.4769 102.5138 102.6027 102.8107 103.1150 103.1745 103.5486 103.8668 104.1082 104.5467 104.8583 104.9308 105.0072 105.3034 105.4741 105.5435 105.6084 105.7536 105.8657 105.9593 106.0333 106.2530 106.4232 106.6450 106.7461 106.8822 107.0277 107.1663 107.2987 107.4767 107.5724 107.7349 107.7829 107.9403 108.1456 108.4113 108.4416 108.7088 108.8056 109.1511 109.3558 109.5050 109.6569 109.9833 110.1341 110.2554 110.7319 110.8084 111.1488 111.3174 111.4862 111.7432 112.0171 112.3825 112.5583 112.7618 112.9469 113.1500 113.3191 113.5634 113.7193 113.8939 113.9804 114.0517 114.2038 114.5866 114.6099 114.9515 115.1238 115.4403 115.6396 116.0012 116.1331 116.2859 116.5652 116.6986 116.8910 116.9642 117.2234 117.5351 117.7730 117.8100 117.9423 118.0819 118.2340 118.3288 118.6477 118.7436 118.9033 119.0264 119.1387 119.3892 119.4914 119.6563 119.7433 119.9556 120.2159 120.3891 120.5477 120.7606 121.0841 121.1394 121.2098 121.5857 121.8247 122.1381 122.1672 122.5693 122.8776 123.0285 123.5160 123.9137 124.6750 124.9140 125.3307 125.7025 126.1774 126.3232 126.5126 126.8440 127.0163 127.4344 127.5095 128.0391 128.1846 128.3548 128.8131 129.0479 129.2978 129.4270 129.5514 129.7595 130.0096 130.1998 130.4118 130.5160 130.8761 131.2753 131.4049 131.5979 131.7692 131.8319 132.0610 132.3409 132.3906 132.8874 132.9074 133.2619 133.5456 133.8961 134.0490 134.4427 134.7574 135.1114 135.4211 135.5458 136.4436 136.6298 136.7246 136.9878 137.3910 137.6907 138.0763 138.3752 138.5206 138.6027 138.6402 139.0940 139.2975 139.4543 139.9429 140.5095 140.8934 141.2502 141.4283 142.0111 142.7389 143.0161 143.6824 144.0209 144.0972 144.3675 144.3735 144.5721 145.5763 146.3528 146.5649 146.8069 147.4343 147.4964 147.5542 147.8048 147.8435 148.1464 148.1872 148.2182 148.4035 148.4845 148.6459 148.9852 149.0888 149.4107 150.0914 150.1776 150.2734 150.5010 150.9411 151.0733 151.1287 151.8747 152.1728 152.2733 152.9009 152.9626 153.6357 153.8237 154.1991 154.8416 154.8703 155.2951 155.3999 155.8006 156.1954 156.3814 156.6906 156.6938 156.8983 157.2179 157.6594 157.8509 157.8941 158.5607 158.9267 159.9774 160.4552 161.5941 162.3171 163.5027 163.6992 164.1373 164.2380 167.0999 167.4441 168.3667 168.5332 168.8400 169.7370 170.0335 171.1335 172.7902 172.9234 174.3652 174.8383 176.7460 176.9766 177.9908 178.5376 179.0571 180.7827 181.0437 181.3850 182.3625 185.6603 185.7015 186.0982 186.7629 187.9181 188.7304 190.0050 190.5135 192.6230 192.8017 192.9320 193.9052 195.5137 196.1004 199.0729 201.0416 203.7267 205.8273 206.0372 206.7606 208.2146 617.9244 619.8331 630.8343 631.4236 632.9195 634.1305 634.7427 635.1871 636.6721 637.1757 637.3741 639.3643 642.2891 645.9247 646.6718 656.1699 657.8979 901.3613 1197.2463 1207.9815 1213.1678 1215.6830 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 39 40 O O O O N C 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 H H H -0.340395 -0.347290 -0.339116 -0.574061 -0.235126 0.047991 -0.064943 0.302549 0.216935 -0.229219 -0.187892 -0.191927 -0.208664 0.290759 0.544320 -0.251834 -0.189837 0.046120 -0.127758 -0.165331 -0.194877 -0.252088 0.101002 0.113355 0.100007 0.110519 0.142412 0.144427 0.148518 0.161311 0.180960 0.146740 0.156294 0.106469 0.088477 0.160567 0.162665 0.161093 0.095528 0.086756 0.084583 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 O O O O N C 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 H H H 8.3404 8.3473 8.3391 8.5741 7.2351 5.9520 6.0649 5.6975 5.7831 6.2292 6.1879 6.1919 6.2087 5.7092 5.4557 6.2518 6.1898 5.9539 6.1278 6.1653 6.1949 6.2521 0.8990 0.8866 0.9000 0.8895 0.8576 0.8556 0.8515 0.8387 0.8190 0.8533 0.8437 0.8935 0.9115 0.8394 0.8373 0.8389 0.9045 0.9132 0.9154 8.0000 8.0000 8.0000 8.0000 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 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.3404 -0.3473 -0.3391 -0.5741 -0.2351 0.0480 -0.0649 0.3025 0.2169 -0.2292 -0.1879 -0.1919 -0.2087 0.2908 0.5443 -0.2518 -0.1898 0.0461 -0.1278 -0.1653 -0.1949 -0.2521 0.1010 0.1134 0.1000 0.1105 0.1424 0.1444 0.1485 0.1613 0.1810 0.1467 0.1563 0.1065 0.0885 0.1606 0.1627 0.1611 0.0955 0.0868 0.0846 2.0540 2.0446 2.0692 1.9197 3.1862 3.7614 3.9495 3.7834 3.7310 3.9862 3.8436 4.0155 3.9960 3.6843 4.2729 3.9876 3.8732 3.8592 3.8906 3.9055 3.8955 3.9092 0.9977 0.9957 1.0210 1.0062 1.0091 1.0099 1.0027 0.9951 1.0164 1.0087 0.9994 0.9959 1.0110 0.9880 0.9896 0.9895 1.0077 1.0047 1.0156 2.0540 2.0446 2.0692 1.9197 3.1862 3.7614 3.9495 3.7834 3.7310 3.9862 3.8436 4.0155 3.9960 3.6843 4.2729 3.9876 3.8732 3.8592 3.8906 3.9055 3.8955 3.9092 0.9977 0.9957 1.0210 1.0062 1.0091 1.0099 1.0027 0.9951 1.0164 1.0087 0.9994 0.9959 1.0110 0.9880 0.9896 0.9895 1.0077 1.0047 1.0156 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.8752 1.0749 0.8768 0.9706 1.1705 0.8716 1.7553 0.8960 1.2977 0.9626 0.9589 0.9666 0.9761 1.0142 0.9936 1.3506 1.3280 1.3899 1.4109 1.4710 0.9866 1.4129 0.9700 0.9863 0.9647 1.3606 1.3357 1.4481 0.9857 1.4142 0.9703 0.9595 0.9798 1.0017 1.3957 0.9801 1.4201 0.9758 0.9832 0.9841 0.9860 0.9891 0 5 0 7 1 8 1 13 2 14 2 17 3 14 4 6 4 14 4 30 5 6 5 22 5 23 6 24 6 25 7 9 7 10 8 11 8 12 9 11 9 26 10 12 10 27 11 28 12 29 13 15 13 16 15 18 15 31 16 19 16 32 17 21 17 33 17 34 18 20 18 35 19 20 19 36 20 37 21 38 21 39 21 40 -0.015908142 -1015.037366522315 -6.03397 5.69971 -0.33426 12.75737 -12.54839 0.20898 -2.31861 2.74340 0.42479 0.57952 1.47303