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 39 40 S P O O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 1 2 3 3 3 4 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 281.1827609999998 AuxInfo=1/0/N:18,8,9,17,19,13,14,16,12,7,11,10,15,6,5,4,3,2,1/E:(2,3)/CRV:7.3,8.3,9.3,11.3,12.3,13.3,15.1,18.4/rA:41nSP4OOO1NCCCC3C3C3CC3C3C3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s6;s7;s7;s3;;s10s11;s4;s10;s1s11;s14s15;s11;s13;s1;s7;s6;s8;s8;s8;s9;s9;s9;s12;s13;s13;s14;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:-4.6372,.4293,-.8209;2.138,-.109,.8366;.7189,-.5301,1.4989;1.8712,1.4472,.6064;3.2133,-.4832,1.785;2.3365,-.7431,-.6629;3.0488,-2.0015,-.9142;3.4315,-2.0514,-2.3835;2.2426,-3.225,-.5055;-.5026,-.3037,.8926;-2.4505,1.0942,.6276;-1.1874,.8723,1.1578;2.864,2.264,-.0511;-1.0597,-1.2751,.0837;-3.0253,.1038,-.1882;-2.3227,-1.0672,-.4531;-3.1792,2.3663,.9333;2.7072,3.6851,.4234;-5.0534,-1.0849,-1.6999;3.9656,-1.9727,-.3231;1.627,-.518,-1.3521;3.9984,-2.9576,-2.5962;2.5439,-2.0587,-3.0202;4.0457,-1.196,-2.6652;1.9865,-3.1999,.5547;2.8144,-4.1367,-.6836;1.3166,-3.2928,-1.0795;-.7447,1.6214,1.8027;3.8673,1.8969,.176;2.715,2.1923,-1.1293;-.5297,-2.1966,-.1186;-2.7444,-1.8409,-1.0789;-2.5838,3.0122,1.5762;-3.4105,2.9272,.025;-4.1272,2.1754,1.4411;3.4346,4.3145,-.0894;1.7138,4.0755,.2013;2.8863,3.7711,1.495;-4.3899,-1.2667,-2.5434;-6.0624,-.9418,-2.0833;-5.0585,-1.9499,-1.0386; 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 1177 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 162 Dim 919 ENuc 1826.7092412373 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 5.413e-06 Time for diagonalization 0.376 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.300 sec Total time needed 0.683 sec 16 15 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 281.1827609999998 AuxInfo=1/0/N:18,8,9,17,19,13,14,16,12,7,11,10,15,6,5,4,3,2,1/E:(2,3)/CRV:7.3,8.3,9.3,11.3,12.3,13.3,15.1,18.4/rA:41nSP4OOO1NCCCC3C3C3CC3C3C3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s6;s7;s7;s3;;s10s11;s4;s10;s1s11;s14s15;s11;s13;s1;s7;s6;s8;s8;s8;s9;s9;s9;s12;s13;s13;s14;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:-4.6372,.4293,-.8209;2.138,-.109,.8366;.7189,-.5301,1.4989;1.8712,1.4472,.6064;3.2133,-.4832,1.785;2.3365,-.7431,-.6629;3.0488,-2.0015,-.9142;3.4315,-2.0514,-2.3835;2.2426,-3.225,-.5055;-.5026,-.3037,.8926;-2.4505,1.0942,.6276;-1.1874,.8723,1.1578;2.864,2.264,-.0511;-1.0597,-1.2751,.0837;-3.0253,.1038,-.1882;-2.3227,-1.0672,-.4531;-3.1792,2.3663,.9333;2.7072,3.6851,.4234;-5.0534,-1.0849,-1.6999;3.9656,-1.9727,-.3231;1.627,-.518,-1.3521;3.9984,-2.9576,-2.5962;2.5439,-2.0587,-3.0202;4.0457,-1.196,-2.6652;1.9865,-3.1999,.5547;2.8144,-4.1367,-.6836;1.3166,-3.2928,-1.0795;-.7447,1.6214,1.8027;3.8673,1.8969,.176;2.715,2.1923,-1.1293;-.5297,-2.1966,-.1186;-2.7444,-1.8409,-1.0789;-2.5838,3.0122,1.5762;-3.4105,2.9272,.025;-4.1272,2.1754,1.4411;3.4346,4.3145,-.0894;1.7138,4.0755,.2013;2.8863,3.7711,1.495;-4.3899,-1.2667,-2.5434;-6.0624,-.9418,-2.0833;-5.0585,-1.9499,-1.0386; 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" 281.1827609999998 AuxInfo=1/0/N:18,8,9,17,19,13,14,16,12,7,11,10,15,6,5,4,3,2,1/E:(2,3)/CRV:7.3,8.3,9.3,11.3,12.3,13.3,15.1,18.4/rA:41nSP4OOO1NCCCC3C3C3CC3C3C3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s6;s7;s7;s3;;s10s11;s4;s10;s1s11;s14s15;s11;s13;s1;s7;s6;s8;s8;s8;s9;s9;s9;s12;s13;s13;s14;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:-4.6372,.4293,-.8209;2.138,-.109,.8366;.7189,-.5301,1.4989;1.8712,1.4472,.6064;3.2133,-.4832,1.785;2.3365,-.7431,-.6629;3.0488,-2.0015,-.9142;3.4315,-2.0514,-2.3835;2.2426,-3.225,-.5055;-.5026,-.3037,.8926;-2.4505,1.0942,.6276;-1.1874,.8723,1.1578;2.864,2.264,-.0511;-1.0597,-1.2751,.0837;-3.0253,.1038,-.1882;-2.3227,-1.0672,-.4531;-3.1792,2.3663,.9333;2.7072,3.6851,.4234;-5.0534,-1.0849,-1.6999;3.9656,-1.9727,-.3231;1.627,-.518,-1.3521;3.9984,-2.9576,-2.5962;2.5439,-2.0587,-3.0202;4.0457,-1.196,-2.6652;1.9865,-3.1999,.5547;2.8144,-4.1367,-.6836;1.3166,-3.2928,-1.0795;-.7447,1.6214,1.8027;3.8673,1.8969,.176;2.715,2.1923,-1.1293;-.5297,-2.1966,-.1186;-2.7444,-1.8409,-1.0789;-2.5838,3.0122,1.5762;-3.4105,2.9272,.025;-4.1272,2.1754,1.4411;3.4346,4.3145,-.0894;1.7138,4.0755,.2013;2.8863,3.7711,1.495;-4.3899,-1.2667,-2.5434;-6.0624,-.9418,-2.0833;-5.0585,-1.9499,-1.0386; 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 2437 GEPOL Volume 2133.0456 GEPOL Surface-area 1229.6095 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1528.84554971 1826.70924124 -3355.55479094 -5729.18178442 2373.62699348 -0.04238753 -3052.55442497 1523.70887526 2.00337117 81.000055755953 81.000055755953 162.000111511907 -113.006074807403 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -2420.4836 -2102.8428 -524.5111 -524.2925 -522.5368 -392.6533 -281.4886 -281.1545 -280.6497 -280.6446 -280.1901 -280.0772 -279.8540 -279.7695 -279.7457 -279.3501 -279.2292 -279.1252 -279.0614 -218.9950 -184.0774 -163.3207 -163.2078 -163.0838 -133.8422 -133.8110 -133.7595 -33.0154 -31.6827 -29.8575 -27.9608 -27.0529 -25.0247 -24.3994 -24.1720 -23.7769 -23.1937 -21.9141 -21.7303 -21.1213 -20.3436 -19.6142 -19.3095 -19.0793 -18.4246 -17.5461 -17.2121 -16.2405 -16.1910 -15.8750 -15.4389 -15.1862 -14.9294 -14.8059 -14.5034 -14.2898 -14.2444 -14.0239 -13.9211 -13.8226 -13.6120 -13.2511 -13.1743 -12.9847 -12.9718 -12.8645 -12.6767 -12.4968 -12.3036 -12.0577 -12.0014 -11.7922 -11.5355 -11.4772 -11.3615 -11.0297 -10.9184 -10.3015 -9.7560 -9.2742 -7.9308 1.6132 1.6893 3.0572 3.0898 3.5467 3.7360 3.8360 4.0517 4.1910 4.4537 4.5519 4.6945 4.8328 4.9181 4.9960 5.0840 5.2894 5.3764 5.4294 5.5258 5.6585 5.6919 5.8008 5.8738 5.9854 6.0491 6.1299 6.3343 6.4217 6.5271 6.5540 6.7484 6.8704 6.9541 7.1330 7.3989 7.5344 7.6189 7.8661 7.9244 8.0975 8.1945 8.2932 8.4131 8.4376 8.5495 8.6847 8.7650 8.9947 9.1376 9.3086 9.3626 9.4376 9.7153 9.7996 9.9844 10.0113 10.2225 10.4578 10.5762 10.7492 10.8766 11.0583 11.1957 11.4522 11.5125 11.6845 11.8408 11.8701 11.8969 12.1981 12.2783 12.6080 12.7416 12.9320 13.0545 13.0912 13.2187 13.3884 13.5125 13.5740 13.6597 13.7055 13.9005 13.9454 14.0609 14.1778 14.2297 14.5051 14.5236 14.5888 14.5966 14.7266 14.9081 14.9451 15.0001 15.1378 15.1953 15.4083 15.4194 15.5627 15.5725 15.5774 15.6996 15.8663 16.0991 16.1432 16.2273 16.4029 16.5690 16.6887 16.8614 16.9179 17.0841 17.3520 17.6944 17.8125 17.8881 18.0348 18.3024 18.5305 18.7114 18.9171 19.0387 19.1091 19.3528 19.6847 19.8101 19.9552 20.1594 20.2545 20.3139 20.5716 20.8501 20.9982 21.0659 21.2997 21.7416 21.7917 22.0088 22.1906 22.2520 22.4918 22.6128 22.7691 23.0005 23.1863 23.3845 23.5023 23.7167 23.8487 24.0158 24.1590 24.4370 24.5185 24.6081 24.8595 25.3357 25.4254 25.5050 25.8423 26.0191 26.2521 26.2907 26.4380 26.6343 26.7660 26.8966 27.0003 27.2487 27.2946 27.4212 27.6291 27.7192 27.7897 27.9776 28.2150 28.3042 28.3175 28.5696 28.6928 28.7681 29.0070 29.1887 29.3130 29.4311 29.8510 29.8665 30.0941 30.2210 30.3228 30.4875 30.6709 30.7528 30.7822 30.9951 31.2094 31.2428 31.4618 31.7818 31.9445 32.0623 32.1505 32.2543 32.5436 32.5802 32.8615 33.1692 33.3368 33.6067 33.7281 33.8540 33.9165 34.2307 34.3287 34.5278 34.8530 34.9868 35.1433 35.3509 35.4594 35.7294 35.9054 36.1178 36.3491 36.4635 36.6096 36.6724 36.8586 37.0376 37.2674 37.4500 37.6243 37.8141 38.0390 38.1486 38.3693 38.5037 38.9122 39.0429 39.2868 39.3815 39.5546 39.8123 39.8897 40.1014 40.4474 40.6792 40.7751 40.8951 40.9870 41.1662 41.3271 41.3927 41.4662 41.6130 41.7771 41.8710 41.9242 42.0777 42.1655 42.2297 42.3855 42.4370 42.6283 42.7126 42.8988 42.9819 43.0703 43.2314 43.3479 43.4389 43.5681 43.8808 43.9928 44.1124 44.2600 44.6136 44.7628 44.8739 44.9622 45.2232 45.2817 45.4519 45.6664 45.7963 46.0417 46.1297 46.2602 46.3797 46.6912 46.7648 47.0334 47.2073 47.4115 47.4750 47.7387 47.9347 48.1971 48.3580 48.4849 48.8015 48.9955 49.6466 49.8150 50.0622 50.1613 50.2248 50.4440 50.7170 51.0748 51.3695 51.5824 52.0368 52.3215 52.4076 52.6480 52.8813 53.1838 53.4781 53.9742 54.2817 54.9825 55.2998 55.5034 55.7103 55.8394 56.3449 56.4399 56.5724 56.8850 57.2373 57.4373 57.6214 57.9160 58.1415 58.6173 58.8921 58.9888 59.2269 59.6898 59.9175 60.1019 60.4883 60.6762 60.8105 61.0130 61.2062 61.3873 61.4970 62.0768 62.5218 62.8963 63.1994 63.5309 63.5520 64.0783 64.4898 64.5893 64.7688 65.0535 65.2292 65.5782 65.6341 65.9270 66.8498 67.0958 67.3532 67.6819 68.0223 68.1351 68.4789 68.7563 68.9340 69.3462 70.0926 70.3314 70.8969 71.1096 71.2126 71.3984 71.6226 71.8353 71.9342 72.0659 72.2327 72.4003 72.4849 72.7192 72.7562 73.0871 73.2464 73.3525 73.9126 74.6524 74.8342 75.4460 76.0346 76.1049 76.3038 76.8117 76.9400 77.1181 77.6024 77.9308 78.1341 78.3829 78.5918 78.6193 78.9611 78.9969 79.0591 79.2198 79.5273 79.6581 79.9206 79.9660 80.1200 80.3631 80.4945 80.5966 80.7526 81.0970 81.1965 81.3429 81.5796 81.6562 81.9550 82.0833 82.1375 82.2564 82.5660 82.7321 82.8285 83.2242 83.2663 83.3294 83.4951 83.5016 83.7986 83.9901 84.0638 84.3091 84.3426 84.6217 84.6757 84.7475 84.7832 84.8869 85.1200 85.4927 85.5984 85.6281 85.7013 85.9164 86.2382 86.2910 86.4353 86.6744 86.8101 86.9244 87.2282 87.3173 87.4306 87.9458 87.9688 88.0160 88.2775 88.5253 88.7431 89.0292 89.1717 89.3775 89.4685 89.7022 89.7638 89.8293 90.1105 90.2307 90.3674 90.6585 90.8918 91.0946 91.2598 91.3961 91.5999 91.8257 92.0472 92.3811 92.4827 92.7724 92.8127 92.9897 93.4301 93.5014 93.6906 93.7961 93.8719 94.0369 94.1751 94.4619 94.6364 94.9300 95.0174 95.1813 95.3720 95.8988 95.9155 96.1613 96.3742 96.7381 96.9422 97.0313 97.2919 97.3997 97.5694 97.7247 97.9091 98.2125 98.4340 98.6421 98.7336 98.9930 99.0498 99.2070 99.3314 99.5135 99.7216 99.8891 99.9992 100.3046 100.5015 100.7086 100.8068 101.1912 101.2766 101.3711 101.5233 101.6832 101.8030 102.1847 102.5140 102.8268 103.0366 103.1715 103.2716 103.5052 103.7031 103.8606 104.3829 104.4657 104.7180 104.9725 105.3945 105.5315 105.6620 105.7390 105.8537 106.3029 106.4684 107.1609 107.2861 107.3864 107.4544 107.6531 107.7073 107.7953 108.0730 108.2432 108.5689 108.6355 108.9473 109.0189 109.1973 109.6698 109.8627 109.9705 110.1553 110.3391 110.5179 110.6862 111.2319 111.3683 111.4474 111.6422 112.0191 112.0538 112.2832 112.4049 112.5115 112.5993 112.8596 113.0482 113.3291 113.5091 113.5964 113.6990 113.8487 113.8890 113.9518 114.0945 114.1594 114.5215 114.6541 115.0458 115.2000 115.2876 115.3753 115.4959 115.6341 115.7153 115.9031 116.1764 116.2551 116.5657 116.6141 116.8794 116.9896 117.2837 117.3186 117.4285 117.6322 117.8865 118.4271 118.6796 118.9563 119.0051 119.3841 119.4689 119.8239 119.9260 120.2961 120.4488 120.5249 120.7456 120.9466 121.3438 121.5050 121.7505 121.8622 121.9524 122.2743 122.7916 123.2597 123.5014 123.9707 124.1697 124.4414 124.5951 125.3950 125.7559 126.0784 126.3983 126.5929 126.8333 126.9091 127.2401 127.4168 127.9894 128.3558 128.5670 128.8075 128.9091 129.0774 129.1537 129.8679 130.2342 130.5626 130.9583 131.4855 131.9448 132.0629 132.2549 132.5832 132.9547 133.0467 133.1589 133.5571 133.7204 133.8269 133.9391 134.6978 134.7996 135.2513 135.6512 136.0174 136.4756 136.6020 136.7867 136.9199 137.3397 137.6942 138.0035 138.5099 138.6834 139.7169 140.7421 140.8152 141.2316 141.3057 141.4639 141.6321 141.7223 141.8170 141.8760 142.5599 142.9097 143.0261 143.0570 143.2899 143.6005 143.6553 143.7454 143.8429 144.0507 144.3230 144.9168 145.1925 145.7056 145.9183 146.0786 146.2858 146.4742 146.8066 146.8978 147.3851 147.6430 147.7100 147.8597 147.9847 148.2468 148.3149 148.5890 148.6601 148.7448 148.9641 149.0202 149.1201 149.4781 149.7882 149.8339 150.2056 150.5863 150.6529 150.9827 151.1251 151.2175 151.5294 152.3894 152.6242 152.7328 152.7583 153.1967 153.3709 153.6590 154.2279 154.6597 154.8032 154.8838 155.1371 155.3859 155.8883 156.0071 156.3932 156.5170 156.5723 156.7739 157.1223 157.4478 157.7913 158.0075 158.3537 158.4236 159.3133 159.6793 160.6286 160.7769 162.0472 163.0172 164.5072 164.7831 165.9141 167.6190 168.8616 168.9945 169.6378 172.2459 174.2738 176.0485 177.6993 179.1145 179.5977 180.6620 182.0563 183.4762 184.3166 186.0347 187.3383 187.5122 188.0617 188.4220 190.0214 190.6859 191.3621 192.4480 193.4771 194.3546 196.0804 197.9075 198.6242 201.8767 202.0469 204.2987 228.6187 230.5343 238.6519 246.2274 260.0789 263.6848 472.4210 552.7201 612.7935 629.1475 631.6440 632.7097 634.8568 636.4533 637.2035 641.1864 646.2830 646.5044 648.1756 648.5744 653.7865 896.1080 1196.0895 1204.0978 1208.3404 -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 S P O O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.075396 0.853590 -0.373763 -0.355613 -0.672091 -0.265609 0.127851 -0.268989 -0.302112 0.231042 0.014420 -0.167707 0.037117 -0.242395 -0.013821 -0.174447 -0.228176 -0.247898 -0.273418 0.063944 0.170860 0.088986 0.090193 0.094484 0.095405 0.104397 0.083860 0.132721 0.102293 0.095479 0.185945 0.146847 0.095643 0.101210 0.101048 0.090668 0.088627 0.087089 0.121471 0.134092 0.122154 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 S P O O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 16.0754 14.1464 8.3738 8.3556 8.6721 7.2656 5.8721 6.2690 6.3021 5.7690 5.9856 6.1677 5.9629 6.2424 6.0138 6.1744 6.2282 6.2479 6.2734 0.9361 0.8291 0.9110 0.9098 0.9055 0.9046 0.8956 0.9161 0.8673 0.8977 0.9045 0.8141 0.8532 0.9044 0.8988 0.8990 0.9093 0.9114 0.9129 0.8785 0.8659 0.8778 16.0000 15.0000 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 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 1.0000 1.0000 1.0000 -0.0754 0.8536 -0.3738 -0.3556 -0.6721 -0.2656 0.1279 -0.2690 -0.3021 0.2310 0.0144 -0.1677 0.0371 -0.2424 -0.0138 -0.1744 -0.2282 -0.2479 -0.2734 0.0639 0.1709 0.0890 0.0902 0.0945 0.0954 0.1044 0.0839 0.1327 0.1023 0.0955 0.1859 0.1468 0.0956 0.1012 0.1010 0.0907 0.0886 0.0871 0.1215 0.1341 0.1222 2.3848 5.5306 2.0679 2.0760 1.9295 3.0623 3.8432 3.9264 3.9121 3.7807 3.6845 3.9784 3.8685 4.0205 3.9347 3.9018 3.8900 3.9615 3.9875 1.0233 1.0172 1.0050 1.0029 1.0097 1.0123 1.0111 1.0041 1.0163 0.9936 0.9945 0.9738 1.0009 1.0076 0.9992 1.0014 1.0070 1.0024 1.0058 0.9948 0.9995 0.9958 2.3848 5.5306 2.0679 2.0760 1.9295 3.0623 3.8432 3.9264 3.9121 3.7807 3.6845 3.9784 3.8685 4.0205 3.9347 3.9018 3.8900 3.9615 3.9875 1.0233 1.0172 1.0050 1.0029 1.0097 1.0123 1.0111 1.0041 1.0163 0.9936 0.9945 0.9738 1.0009 1.0076 0.9992 1.0014 1.0070 1.0024 1.0058 0.9948 0.9995 0.9958 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 1.2221 1.0570 1.1090 1.1796 1.8996 1.1636 0.8156 0.8605 0.8963 0.9520 0.9497 0.9432 1.0104 0.9918 0.9843 0.9961 0.9891 0.9919 0.9897 1.4233 1.4287 1.4168 1.3085 0.9490 0.9806 0.9759 0.9745 0.9835 1.4277 0.9560 1.3562 0.9746 0.9920 0.9829 0.9834 0.9842 0.9901 0.9910 0.9769 0.9674 0.9770 0 14 0 18 1 2 1 3 1 4 1 5 2 9 3 12 5 6 5 20 6 7 6 8 6 19 7 21 7 22 7 23 8 24 8 25 8 26 9 11 9 13 10 11 10 14 10 16 11 27 12 17 12 28 12 29 13 15 13 30 14 15 15 31 16 32 16 33 16 34 17 35 17 36 17 37 18 38 18 39 18 40 -0.019074435 -1528.864624140768 5.36170 -6.44408 -1.08239 -1.22108 1.18561 -0.03547 -13.40022 10.31028 -3.08994 3.27422 8.32241