Orca 5.0.2 RELEASE 1 2 3 4 5 6 14s9p3d1f 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s5p3d1f 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 P O O O O N N 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 1 2 3 3 3 3 4 4 5 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 6 6 6 6 6 323.1995609999998 AuxInfo=1/0/N:21,22,16,17,20,18,19,14,15,12,13,9,10,11,8,7,6,4,5,3,2,1/E:(1,2)(3,4)(6,7)(8,9)(18,19)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,17.1,21.4,22.1/rA:39nS1P4OOOO1NN2C3C3C3C3C3C3C3CCC3C3C3CCHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;s7;s7;s3s8;s6s7;s10;s11s12;s9;s9;s4;s5;s14;s15;s18s19;s16;s17;s12;s13;s14;s15;s16;s16;s17;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;/rC:1.6719,-.6916,-2.3913;2.2591,-.1561,-.6503;1.7132,1.3223,-.1686;3.8144,.1182,-.5779;1.939,-1.0902,.5921;-3.4977,2.3344,.1927;-1.7354,.8916,.1366;-.4314,.6284,.0223;-2.5586,-.2744,.1233;.3969,1.6004,-.0408;-2.285,2.1571,.1598;.0096,2.9672,.0239;-1.3065,3.2248,.1284;-3.4774,-.5018,1.1378;-2.3884,-1.1943,-.9027;4.6378,.078,.6131;1.0406,-2.2232,.5609;-4.2387,-1.6616,1.1142;-3.149,-2.3535,-.9126;-4.0784,-2.5871,.0917;4.3433,1.1882,1.5899;.3203,-2.3098,1.8799;.7529,3.7521,-.0145;-1.6805,4.2382,.1707;-3.5893,.2019,1.9511;-1.6595,-1.0118,-1.6819;4.5419,-.9013,1.0824;5.6529,.165,.2314;.3347,-2.1167,-.2623;1.6425,-3.1136,.3789;-4.9543,-1.8444,1.9044;-3.014,-3.0721,-1.7098;-4.6736,-3.4902,.0797;4.3914,2.167,1.1135;3.374,1.076,2.0741;5.1029,1.1624,2.3715;-.3368,-3.1794,1.8642;1.0123,-2.4307,2.7131;-.2951,-1.429,2.0606; 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 1269 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 178 Dim 942 ENuc 2247.7297834871 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 7.111e-06 Time for diagonalization 0.369 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.200 sec Total time needed 0.574 sec 16 15 8 8 8 8 7 7 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 1 323.1995609999998 AuxInfo=1/0/N:21,22,16,17,20,18,19,14,15,12,13,9,10,11,8,7,6,4,5,3,2,1/E:(1,2)(3,4)(6,7)(8,9)(18,19)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,17.1,21.4,22.1/rA:39nS1P4OOOO1NN2C3C3C3C3C3C3C3CCC3C3C3CCHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;s7;s7;s3s8;s6s7;s10;s11s12;s9;s9;s4;s5;s14;s15;s18s19;s16;s17;s12;s13;s14;s15;s16;s16;s17;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;/rC:1.6719,-.6916,-2.3913;2.2591,-.1561,-.6503;1.7132,1.3223,-.1686;3.8144,.1182,-.5779;1.939,-1.0902,.5921;-3.4977,2.3344,.1927;-1.7354,.8916,.1366;-.4314,.6284,.0223;-2.5586,-.2744,.1233;.3969,1.6004,-.0408;-2.285,2.1571,.1598;.0096,2.9672,.0239;-1.3065,3.2248,.1284;-3.4774,-.5018,1.1378;-2.3884,-1.1943,-.9027;4.6378,.078,.6131;1.0406,-2.2232,.5609;-4.2387,-1.6616,1.1142;-3.149,-2.3535,-.9126;-4.0784,-2.5871,.0917;4.3433,1.1882,1.5899;.3203,-2.3098,1.8799;.7529,3.7521,-.0145;-1.6805,4.2382,.1707;-3.5893,.2019,1.9511;-1.6595,-1.0118,-1.6819;4.5419,-.9013,1.0824;5.6529,.165,.2314;.3347,-2.1167,-.2623;1.6425,-3.1136,.3789;-4.9543,-1.8444,1.9044;-3.014,-3.0721,-1.7098;-4.6736,-3.4902,.0797;4.3914,2.167,1.1135;3.374,1.076,2.0741;5.1029,1.1624,2.3715;-.3368,-3.1794,1.8642;1.0123,-2.4307,2.7131;-.2951,-1.429,2.0605; 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" 323.1995609999998 AuxInfo=1/0/N:21,22,16,17,20,18,19,14,15,12,13,9,10,11,8,7,6,4,5,3,2,1/E:(1,2)(3,4)(6,7)(8,9)(18,19)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,17.1,21.4,22.1/rA:39nS1P4OOOO1NN2C3C3C3C3C3C3C3CCC3C3C3CCHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;s7;s7;s3s8;s6s7;s10;s11s12;s9;s9;s4;s5;s14;s15;s18s19;s16;s17;s12;s13;s14;s15;s16;s16;s17;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;/rC:1.6719,-.6916,-2.3913;2.2591,-.1561,-.6503;1.7132,1.3223,-.1686;3.8144,.1182,-.5779;1.939,-1.0902,.5921;-3.4977,2.3344,.1927;-1.7354,.8916,.1366;-.4314,.6284,.0223;-2.5586,-.2744,.1233;.3969,1.6004,-.0408;-2.285,2.1571,.1598;.0096,2.9672,.0239;-1.3065,3.2248,.1284;-3.4774,-.5018,1.1378;-2.3884,-1.1943,-.9027;4.6378,.078,.6131;1.0406,-2.2232,.5609;-4.2387,-1.6616,1.1142;-3.149,-2.3535,-.9126;-4.0784,-2.5871,.0917;4.3433,1.1882,1.5899;.3203,-2.3098,1.8799;.7529,3.7521,-.0145;-1.6805,4.2382,.1707;-3.5893,.2019,1.9511;-1.6595,-1.0118,-1.6819;4.5419,-.9013,1.0824;5.6529,.165,.2314;.3347,-2.1167,-.2623;1.6425,-3.1136,.3789;-4.9543,-1.8444,1.9044;-3.014,-3.0721,-1.7098;-4.6736,-3.4902,.0797;4.3914,2.167,1.1135;3.374,1.076,2.0741;5.1029,1.1624,2.3715;-.3368,-3.1794,1.8642;1.0123,-2.4307,2.7131;-.2951,-1.429,2.0606; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM S P O N C H 2.4900 2.1200 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 2302 GEPOL Volume 2266.0915 GEPOL Surface-area 1256.1592 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1693.87475932 2247.72978349 -3941.60454281 -6793.84527761 2852.24073480 -0.03910463 -3382.26704032 1688.39228100 2.00324716 89.000199088164 89.000199088164 178.000398176328 -126.689074979158 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -2419.4271 -2103.6250 -525.0417 -524.5094 -524.4806 -522.7419 -395.2338 -393.9188 -283.0284 -282.9232 -281.2489 -281.1876 -281.1094 -280.7666 -280.5558 -279.9632 -279.9467 -279.8527 -279.8490 -279.8156 -279.2610 -279.2284 -218.0177 -184.8210 -162.3306 -162.1668 -162.1639 -134.5706 -134.5641 -134.5029 -33.7934 -32.8267 -32.2459 -31.6417 -31.1836 -27.5393 -26.3519 -25.7398 -24.6070 -23.9147 -23.7768 -23.7247 -23.0169 -21.9113 -21.5295 -20.7813 -20.2798 -19.8404 -19.7445 -19.2195 -18.2601 -17.9543 -17.2035 -17.0485 -16.6051 -16.3298 -16.1131 -16.0121 -15.7075 -15.3969 -15.0830 -14.8386 -14.7714 -14.7398 -14.5501 -14.3849 -14.2261 -14.0273 -13.6017 -13.3844 -13.2231 -13.0940 -12.8742 -12.8050 -12.5853 -12.4213 -12.0928 -12.0131 -11.8123 -11.6382 -11.4707 -11.2437 -11.0124 -10.2097 -9.7524 -9.5007 -9.4683 -9.3811 -8.7067 0.0237 1.4573 1.5966 2.0490 3.0809 3.2108 3.5094 3.6638 3.8162 4.0128 4.1733 4.2487 4.5104 4.5635 4.7513 4.8469 5.0562 5.2585 5.3031 5.4262 5.4876 5.5307 5.6802 5.7473 5.8045 5.9931 6.1338 6.1863 6.3214 6.4387 6.5134 6.8521 6.9658 7.1059 7.2041 7.4835 7.5475 7.7303 7.7940 7.9293 7.9971 8.0006 8.2140 8.3324 8.4838 8.5942 8.6614 8.8185 8.8998 9.0285 9.2082 9.3140 9.4255 9.5920 9.7970 9.8322 9.9647 10.1304 10.2317 10.3241 10.4408 10.5744 10.8082 10.8986 11.0221 11.0771 11.3442 11.4316 11.5404 11.9054 11.9713 12.0688 12.1869 12.2455 12.3891 12.6567 12.7396 12.8627 13.0378 13.1122 13.2271 13.2943 13.3382 13.5761 13.6609 13.7053 13.8015 13.8110 13.9514 14.1721 14.1906 14.2395 14.2555 14.3243 14.4294 14.6887 14.8687 14.9503 15.0128 15.0264 15.2334 15.2849 15.3403 15.5134 15.6468 15.7201 15.8900 16.0013 16.0657 16.1089 16.4306 16.4884 16.6094 16.7716 17.0198 17.2816 17.3224 17.5249 17.7161 17.7797 18.1134 18.2328 18.3084 18.3666 18.5670 18.8348 18.8741 19.2646 19.3112 19.4100 19.6476 19.8747 20.1800 20.3054 20.4733 20.6075 20.8421 20.8714 21.0024 21.1005 21.1271 21.4418 21.6356 21.7397 21.7825 21.9339 22.1358 22.3830 22.4991 22.6985 22.7184 22.9943 23.3067 23.4513 23.5262 23.6500 23.9651 24.3604 24.4184 24.5150 24.6244 24.7839 24.9219 25.0242 25.2069 25.3919 25.4044 25.6163 25.8994 26.0042 26.3642 26.4628 26.6092 26.7734 26.8119 26.9743 27.0868 27.1690 27.3738 27.4872 27.6108 27.8755 28.2411 28.3617 28.5495 28.6673 28.8816 28.9631 29.0840 29.3530 29.4705 29.7341 29.8048 30.0638 30.2565 30.4069 30.4968 30.8134 31.0652 31.2121 31.2545 31.6493 31.7713 31.8667 32.0961 32.3059 32.4195 32.5961 32.6462 32.8597 32.9747 33.0625 33.0813 33.2027 33.5665 33.7738 33.8638 34.0516 34.1783 34.4049 34.5208 34.8731 35.1115 35.1792 35.2643 35.4956 35.6709 36.0982 36.1877 36.3549 36.5147 36.6695 36.7986 36.8353 36.9894 37.1890 37.3582 37.4284 37.5296 38.0033 38.1657 38.2606 38.4001 38.6709 38.8081 38.8960 39.0784 39.2215 39.3190 39.6764 39.8209 39.9396 40.2228 40.3930 40.4699 40.6819 40.7600 41.0177 41.3254 41.6102 41.6761 41.8608 41.9688 42.0624 42.2674 42.3589 42.4241 42.6927 42.8665 42.9585 43.0339 43.0993 43.2037 43.4825 43.5933 43.8674 43.9696 44.0966 44.3450 44.5308 44.6329 44.6788 44.9278 45.0754 45.1094 45.1891 45.2582 45.5234 45.7144 45.7904 46.1310 46.1557 46.4925 46.5139 46.6607 46.9305 47.2189 47.3851 47.5451 47.7202 47.7918 47.8703 47.9909 48.1360 48.4388 48.5153 48.6782 48.8735 49.1279 49.3437 49.7253 49.8971 50.0794 50.2565 50.5741 50.6301 50.6697 51.1004 51.4677 51.7322 51.9740 52.4097 52.4500 52.4907 52.7682 52.9685 53.4621 53.5583 53.7877 54.0958 54.3423 54.8365 55.0011 55.4047 55.5603 55.7470 55.9864 56.1785 56.2502 56.6097 56.8492 57.1386 57.3108 57.4226 57.7268 57.8710 58.2551 58.3380 58.7007 58.8667 59.1574 59.3162 59.5286 59.8907 60.2508 60.4461 60.6943 61.0883 61.3467 61.4176 61.9298 62.1348 62.4222 62.5156 63.2101 63.4216 63.5623 63.8831 64.4369 64.6128 65.0301 65.0974 65.3243 65.5995 66.0819 66.3321 66.4315 66.5487 66.9374 67.0667 67.1800 67.6945 67.7148 67.8711 68.1466 68.4006 68.7660 69.1970 69.3599 69.8426 69.8713 70.2735 70.8848 71.1781 71.2978 71.6676 71.8624 72.2112 72.7106 72.7867 73.1805 73.4187 73.4864 73.7805 74.4050 74.5452 74.6685 74.9145 75.1144 75.4224 75.7714 75.9189 75.9841 76.2469 76.4191 76.7442 76.8258 77.1647 77.3391 77.5714 77.7234 77.9253 78.2011 78.2519 78.5656 78.8428 79.0751 79.2193 79.2740 79.4565 79.6625 79.7043 79.8605 79.9786 80.1245 80.4844 80.8548 80.9023 81.0011 81.2735 81.5767 81.7891 81.9242 82.0229 82.3628 82.3969 82.6078 82.9311 83.0400 83.4747 83.5629 83.7563 83.9297 84.0606 84.1623 84.4618 84.6412 84.7507 84.8961 84.9984 85.3154 85.4088 85.4895 85.5269 85.6597 85.9281 85.9857 86.0827 86.4831 86.6740 86.7033 86.9738 87.0082 87.0906 87.2698 87.3134 87.4738 87.8708 87.9383 88.0959 88.3684 88.4875 88.6002 88.6491 88.8395 89.0613 89.1073 89.1984 89.4009 89.6277 89.7724 90.0216 90.2426 90.3156 90.4186 90.6532 90.7044 90.8286 90.9732 91.3452 91.8040 91.9533 92.0479 92.2398 92.4672 92.5734 92.6332 92.8650 92.9734 93.1277 93.4494 93.5720 93.8800 94.1337 94.2438 94.6376 94.6758 94.8191 94.9029 95.0845 95.2675 95.5530 95.7032 95.8140 96.0422 96.6747 96.6864 97.0133 97.1969 97.2594 97.5330 97.6614 97.8291 97.9559 98.1136 98.4483 98.5167 98.6551 98.9563 99.2788 99.5002 99.6577 99.9936 100.1912 100.3018 100.5998 100.7685 100.8805 100.9862 101.3097 101.4728 102.1359 102.1972 102.3371 102.6572 102.9489 103.1456 103.5200 103.7305 104.0230 104.3097 104.6574 104.9765 105.2795 105.3530 105.4142 105.5559 105.6451 105.7690 105.9632 106.0450 106.3445 106.5328 106.6207 106.6458 106.8050 107.0342 107.2727 107.6362 107.7814 107.8188 107.9055 108.1404 108.3619 108.5720 108.6939 109.0721 109.2487 109.3315 109.4256 110.0976 110.1360 110.3498 110.6041 111.0113 111.1676 111.2181 111.5198 111.9219 112.1138 112.1749 112.6887 112.8426 113.0442 113.1075 113.7268 113.8332 113.9380 114.0805 114.1266 114.4214 114.5622 114.8254 114.9331 115.1599 115.3283 115.5456 115.7125 115.8279 115.9497 116.3637 116.4989 117.0675 117.3883 117.6245 117.8992 118.1315 118.2424 118.5322 118.5585 118.7738 119.0116 119.0642 119.3648 119.6490 119.8267 119.9259 120.0884 120.4025 120.5660 120.8962 120.9890 121.2129 121.3290 121.4676 121.8137 122.4922 122.5295 122.6670 122.7419 123.4557 123.6449 123.9393 124.7394 125.0539 125.7554 126.3171 126.4497 126.6923 126.8576 127.1518 127.8471 127.9081 128.3942 128.4917 128.6800 128.8738 128.9455 129.4765 129.5733 130.0087 130.4060 130.6030 130.7737 130.8411 131.7049 132.0226 132.3547 132.6449 133.1569 133.3745 133.4260 133.8254 133.9221 134.0077 134.1912 134.5759 134.7918 135.0770 135.2946 135.4658 135.9420 136.4260 136.8963 136.9772 137.1892 137.3295 137.7317 138.1882 138.5598 138.6216 139.0102 139.4475 140.2694 140.3928 140.7688 141.0005 141.4345 141.7987 142.3243 142.3990 142.5879 143.0775 143.1887 143.4487 143.7525 143.9445 144.0968 144.2465 144.4409 144.5249 144.8155 145.1170 145.3887 145.5353 145.9872 146.7276 147.1169 147.4337 147.5437 147.8609 148.2958 148.3940 148.5149 148.5842 148.7832 148.9451 148.9661 149.1115 149.2354 149.8600 150.0385 150.5658 150.7554 151.0082 151.0782 151.3529 151.7141 152.0936 152.1596 152.4077 152.5742 152.7817 153.2602 154.3980 154.4347 154.8023 154.8567 155.3309 155.5467 155.6295 156.1326 156.4644 156.8229 156.9153 156.9953 157.8376 158.1968 158.4212 158.9289 159.7437 159.9325 160.1996 160.7199 161.7597 161.9450 162.9113 162.9870 163.6131 164.9730 166.2741 167.3632 167.8330 168.5994 169.1841 169.4197 169.7638 171.0513 171.3659 171.7236 172.4645 173.6005 174.7056 177.4488 178.9594 179.2290 180.3153 180.9282 182.2385 183.1813 183.5080 183.7902 185.7700 185.8338 186.5400 186.8874 187.1412 187.8664 188.6018 188.6797 189.3049 189.5133 191.2639 191.8627 193.1982 194.7995 195.2577 196.4737 197.6563 198.4302 198.6889 201.0063 202.7103 202.7968 203.3326 216.8067 228.1831 233.0232 246.4339 247.8830 260.2154 444.4176 524.8432 621.6969 625.4731 631.6150 634.3959 634.6519 635.5086 635.9100 637.3937 637.9881 638.1551 647.0036 647.1818 649.4991 658.1138 888.3570 900.5552 1199.3117 1203.8905 1205.3997 1207.0560 -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 P O O O O N N 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 -0.433360 0.733734 -0.313906 -0.355392 -0.333794 -0.561104 0.119416 -0.253594 0.157475 0.345221 0.376835 -0.146308 -0.146975 -0.228401 -0.246973 0.039116 0.060602 -0.112017 -0.101249 -0.163328 -0.251032 -0.266998 0.164130 0.154199 0.153794 0.138455 0.098491 0.110283 0.088621 0.124599 0.162495 0.161111 0.162418 0.091002 0.086250 0.102258 0.095612 0.102983 0.085331 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 P O O O O N N 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 16.4334 14.2663 8.3139 8.3554 8.3338 8.5611 6.8806 7.2536 5.8425 5.6548 5.6232 6.1463 6.1470 6.2284 6.2470 5.9609 5.9394 6.1120 6.1012 6.1633 6.2510 6.2670 0.8359 0.8458 0.8462 0.8615 0.9015 0.8897 0.9114 0.8754 0.8375 0.8389 0.8376 0.9090 0.9137 0.8977 0.9044 0.8970 0.9147 16.0000 15.0000 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 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 -0.4334 0.7337 -0.3139 -0.3554 -0.3338 -0.5611 0.1194 -0.2536 0.1575 0.3452 0.3768 -0.1463 -0.1470 -0.2284 -0.2470 0.0391 0.0606 -0.1120 -0.1012 -0.1633 -0.2510 -0.2670 0.1641 0.1542 0.1538 0.1385 0.0985 0.1103 0.0886 0.1246 0.1625 0.1611 0.1624 0.0910 0.0863 0.1023 0.0956 0.1030 0.0853 2.0069 5.4880 2.1418 2.1347 2.0588 1.9438 3.2353 2.9350 3.5224 4.0196 4.1510 3.9375 3.8993 4.0041 3.9833 3.8602 3.7736 3.8784 3.8744 3.9092 3.9048 3.9500 0.9945 1.0000 1.0111 1.0282 0.9999 0.9870 1.0156 1.0001 0.9894 0.9897 0.9885 1.0048 1.0128 1.0086 1.0061 1.0052 1.0041 2.0069 5.4880 2.1418 2.1347 2.0588 1.9438 3.2353 2.9350 3.5224 4.0196 4.1510 3.9375 3.8993 4.0041 3.9833 3.8602 3.7736 3.8784 3.8744 3.9092 3.9048 3.9500 0.9945 1.0000 1.0111 1.0282 0.9999 0.9870 1.0156 1.0001 0.9894 0.9897 0.9885 1.0048 1.0128 1.0086 1.0061 1.0052 1.0041 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 1.8898 1.0143 1.2721 1.1609 1.0326 0.8523 0.8276 1.7748 1.0289 0.8804 1.1709 1.6881 1.3620 1.3408 1.1439 1.1315 1.6722 0.9667 0.9704 1.4425 0.9820 1.4368 0.9959 0.9646 0.9953 0.9751 0.9612 0.9818 0.9833 1.4024 0.9790 1.4033 0.9812 0.9804 0.9863 0.9839 0.9805 0.9842 0.9900 0.9894 0 1 1 2 1 3 1 4 2 9 3 15 4 16 5 10 6 7 6 8 6 10 7 9 8 13 8 14 9 11 10 12 11 12 11 22 12 23 13 17 13 24 14 18 14 25 15 20 15 26 15 27 16 21 16 28 16 29 17 19 17 30 18 19 18 31 19 32 20 33 20 34 20 35 21 36 21 37 21 38 -0.021839372 -1693.896598695755 3.71122 -1.91136 1.79986 -9.21688 8.70227 -0.51461 14.65502 -12.41677 2.23824 2.91789 7.41668