Orca 5.0.4 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 S P O O N N N N 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 1 2 3 3 4 4 4 4 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 6 283.1820609999998 AuxInfo=1/0/N:18,13,17,16,12,15,10,9,14,19,11,8,7,6,5,4,3,2,1/CRV:10.2,11.3,12.1,13.2,16.1,18.4/rA:40nSP4OO1NNN2N1CCC3CCCCCCCC2HHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;;s5;s6s9;s5s6s7;s6;s12;s1;s3;s14;s15;s16;s7s8;s9;s9;s10;s10;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s18;s18;s18;s17;s17;s17;/rC:1.4983,.423,1.0799;.8658,-.9006,-.3941;.8668,-.0979,-1.7715;1.5731,-2.2075,-.3944;-.7865,-1.1454,-.1537;-2.9371,-.697,.0622;-1.3141,1.0817,-.0279;-2.6072,3.1544,.2709;-1.4332,-2.4565,-.2474;-2.8332,-2.139,.2613;-1.718,-.1569,-.027;-4.1315,-.001,.5152;-4.1517,.2651,2.0101;2.9501,-.4626,1.7667;2.039,.6002,-2.2496;4.2224,-.3295,.9508;1.7993,2.0876,-2.2468;4.6843,1.1049,.7604;-2.0646,2.1324,.1396;-1.4442,-2.8048,-1.28;-.9293,-3.194,.3705;-2.9468,-2.3849,1.3195;-3.6049,-2.661,-.3001;-4.2454,.922,-.0497;-4.9758,-.629,.2331;-3.3265,.9054,2.3232;-5.0811,.7683,2.2764;-4.099,-.661,2.5824;2.6847,-1.5034,1.9419;3.0764,.0022,2.7468;2.2209,.2312,-3.2582;2.9157,.3468,-1.6491;4.0958,-.8208,-.0163;4.9954,-.8942,1.4796;5.6293,1.1396,.2183;3.9605,1.6928,.1937;4.836,1.6022,1.7202;.9367,2.3556,-2.8569;1.6456,2.4673,-1.237;2.6726,2.5894,-2.6639; 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 1166 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 162 Dim 905 ENuc 1927.0103525699 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 1.152e-04 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 0.274 sec Total time needed 0.654 sec 16 15 8 8 7 7 7 7 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 1 283.1820609999998 AuxInfo=1/0/N:18,13,17,16,12,15,10,9,14,19,11,8,7,6,5,4,3,2,1/CRV:10.2,11.3,12.1,13.2,16.1,18.4/rA:40nSP4OO1NNN2N1CCC3CCCCCCCC2HHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;;s5;s6s9;s5s6s7;s6;s12;s1;s3;s14;s15;s16;s7s8;s9;s9;s10;s10;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s18;s18;s18;s17;s17;s17;/rC:1.4983,.423,1.0799;.8658,-.9006,-.3941;.8668,-.0979,-1.7715;1.5731,-2.2075,-.3944;-.7865,-1.1454,-.1537;-2.9371,-.697,.0622;-1.3141,1.0817,-.0279;-2.6072,3.1544,.2709;-1.4332,-2.4565,-.2474;-2.8332,-2.139,.2613;-1.718,-.1569,-.027;-4.1315,-.001,.5152;-4.1517,.2651,2.0101;2.9501,-.4626,1.7667;2.039,.6002,-2.2496;4.2224,-.3295,.9508;1.7993,2.0876,-2.2468;4.6843,1.1049,.7604;-2.0646,2.1324,.1396;-1.4442,-2.8048,-1.28;-.9293,-3.194,.3705;-2.9468,-2.3849,1.3195;-3.6049,-2.661,-.3001;-4.2454,.922,-.0497;-4.9758,-.629,.2331;-3.3265,.9054,2.3232;-5.0811,.7683,2.2764;-4.099,-.661,2.5824;2.6847,-1.5034,1.9419;3.0764,.0022,2.7468;2.2209,.2312,-3.2582;2.9157,.3468,-1.6491;4.0958,-.8208,-.0163;4.9954,-.8942,1.4796;5.6293,1.1396,.2183;3.9605,1.6928,.1937;4.836,1.6022,1.7202;.9367,2.3556,-2.8569;1.6456,2.4673,-1.237;2.6726,2.5894,-2.6639; 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" 283.1820609999998 AuxInfo=1/0/N:18,13,17,16,12,15,10,9,14,19,11,8,7,6,5,4,3,2,1/CRV:10.2,11.3,12.1,13.2,16.1,18.4/rA:40nSP4OO1NNN2N1CCC3CCCCCCCC2HHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;;s5;s6s9;s5s6s7;s6;s12;s1;s3;s14;s15;s16;s7s8;s9;s9;s10;s10;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s18;s18;s18;s17;s17;s17;/rC:1.4983,.423,1.0799;.8658,-.9006,-.3941;.8668,-.0979,-1.7715;1.5731,-2.2075,-.3944;-.7865,-1.1454,-.1537;-2.9371,-.697,.0622;-1.3141,1.0817,-.0279;-2.6072,3.1544,.2709;-1.4332,-2.4565,-.2474;-2.8332,-2.139,.2613;-1.718,-.1569,-.027;-4.1315,-.001,.5152;-4.1517,.2651,2.0101;2.9501,-.4626,1.7667;2.039,.6002,-2.2496;4.2224,-.3295,.9508;1.7993,2.0876,-2.2468;4.6843,1.1049,.7604;-2.0646,2.1324,.1396;-1.4442,-2.8048,-1.28;-.9293,-3.194,.3705;-2.9468,-2.3849,1.3195;-3.6049,-2.661,-.3001;-4.2454,.922,-.0497;-4.9758,-.629,.2331;-3.3265,.9054,2.3232;-5.0811,.7683,2.2764;-4.099,-.661,2.5824;2.6847,-1.5034,1.9419;3.0764,.0022,2.7468;2.2209,.2312,-3.2582;2.9157,.3468,-1.6491;4.0958,-.8208,-.0163;4.9954,-.8942,1.4796;5.6293,1.1396,.2183;3.9605,1.6928,.1937;4.836,1.6022,1.7202;.9367,2.3556,-2.8569;1.6456,2.4673,-1.237;2.6726,2.5894,-2.6639; 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 2346 GEPOL Volume 2120.4478 GEPOL Surface-area 1176.7935 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -1541.03420296 1927.01035257 -3468.04455553 -5944.54819258 2476.50363705 -0.04935024 -3076.98479030 1535.95058734 2.00330975 80.999919217153 80.999919217153 161.999838434306 -113.721635550356 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -2420.6463 -2102.9759 -524.4228 -522.7808 -393.7898 -393.7308 -392.7651 -391.8028 -283.6283 -281.3617 -281.2120 -280.9088 -280.7743 -280.6261 -280.4501 -279.4702 -279.2468 -279.2171 -279.0501 -219.1896 -184.2547 -163.5055 -163.4046 -163.2740 -133.9993 -133.9850 -133.9400 -32.4558 -31.7321 -30.0827 -29.0773 -28.3526 -27.1175 -25.3458 -24.4592 -23.9265 -23.8301 -23.3447 -21.7123 -21.2374 -20.8148 -20.3491 -20.1529 -19.1471 -18.6091 -17.7157 -17.0674 -16.7083 -16.1377 -15.8183 -15.6958 -15.3646 -15.1090 -14.9666 -14.8102 -14.5965 -14.4718 -14.1160 -13.8787 -13.5848 -13.4718 -13.4238 -13.1312 -12.9895 -12.8192 -12.7588 -12.6816 -12.6369 -12.3062 -12.1502 -12.0297 -11.9649 -11.8426 -11.5005 -11.3861 -11.0389 -10.6848 -10.0101 -9.7794 -9.3063 -9.0694 1.6480 2.1442 2.8608 3.1462 3.5288 3.6622 3.6870 3.9276 4.1411 4.1752 4.2721 4.3673 4.6105 4.8043 4.8700 4.9895 5.0629 5.1796 5.3544 5.4198 5.4360 5.5171 5.6514 5.7643 5.8852 5.9613 6.1655 6.2416 6.3924 6.4414 6.5385 6.8731 6.9720 7.1253 7.2031 7.3919 7.4249 7.6148 7.7080 7.8101 7.8971 8.1106 8.2801 8.4008 8.5717 8.6575 8.7536 8.9083 9.0041 9.1509 9.3720 9.4582 9.6390 9.7325 9.8371 10.0903 10.3902 10.4772 10.5577 10.6714 10.9425 11.0618 11.2047 11.3315 11.4816 11.8436 11.8945 11.9864 12.1880 12.4689 12.5612 12.6834 12.8775 13.1638 13.2021 13.2887 13.3158 13.4186 13.5216 13.6160 13.6714 13.7323 13.7888 13.9898 14.1651 14.2373 14.2806 14.4465 14.5272 14.5988 14.7885 14.8997 14.9353 14.9715 15.0627 15.1656 15.2927 15.3124 15.4834 15.5420 15.6642 15.8102 15.9650 16.0466 16.2136 16.2857 16.4447 16.6062 16.6564 16.9549 17.0719 17.3366 17.4744 17.6239 17.7046 17.9670 18.0812 18.2146 18.3331 18.4797 18.7883 18.9071 19.1118 19.1618 19.3831 19.5641 19.9031 20.0664 20.2540 20.4548 20.6385 20.7767 20.9709 21.0891 21.2859 21.5454 21.7524 21.8599 21.9267 22.1626 22.4459 22.8140 22.9707 23.2234 23.3366 23.5625 23.7372 23.8845 24.1264 24.3095 24.5846 24.6997 24.7999 25.0367 25.2246 25.4581 25.5279 25.6772 25.8864 26.0506 26.3673 26.6186 26.8229 27.0111 27.1878 27.3291 27.4641 27.6742 27.7954 28.0366 28.1495 28.4116 28.5310 28.6034 28.8778 29.0094 29.1548 29.3120 29.4468 29.6771 29.9049 29.9800 30.0796 30.2317 30.3460 30.4407 30.6859 30.7345 30.8051 30.9408 31.1464 31.5036 31.7976 31.9931 32.1090 32.2405 32.4247 32.7537 32.7717 32.8293 32.9422 33.2315 33.4155 33.6936 33.8797 34.0025 34.1696 34.3636 34.4162 34.6445 34.7055 35.0065 35.0893 35.3932 35.4778 35.5484 35.7561 35.8732 36.0689 36.1711 36.4847 36.5639 36.6468 36.8414 36.9018 37.2374 37.3179 37.6667 37.8416 37.9732 38.1339 38.2421 38.4294 38.7000 38.8610 39.2438 39.4114 39.4295 39.8334 39.9587 40.2407 40.6675 40.7711 40.9909 41.0650 41.1670 41.3343 41.5425 41.7424 41.8487 41.9319 42.0633 42.1766 42.2825 42.3258 42.4858 42.6175 42.9150 42.9612 43.0167 43.0698 43.2425 43.4602 43.5737 43.6508 43.7441 43.9933 44.1474 44.2660 44.2988 44.5234 44.5921 44.9198 45.0144 45.2131 45.4524 45.6898 45.7703 45.9181 46.1147 46.3553 46.4100 46.7690 46.8805 46.9366 47.0702 47.1770 47.3740 47.5569 47.6850 47.9515 48.1475 48.1759 48.3607 48.6537 48.8240 49.3008 49.6015 49.7362 49.9701 50.1703 50.2801 50.8528 51.0684 51.1811 51.4548 51.7324 51.7858 52.0446 52.3603 52.8978 53.3335 53.8099 54.1021 54.2228 54.2492 54.8624 54.9951 55.4383 55.7706 55.9939 56.1665 56.3721 56.7578 56.8772 57.0417 57.4716 58.0851 58.5118 58.6202 58.8262 59.2516 59.5254 59.8079 59.9470 60.3492 60.5867 61.0083 61.0977 61.3346 61.5754 61.7517 61.8604 62.2073 62.4426 62.5616 62.9388 63.4386 63.7236 64.0482 64.7353 64.9903 65.4088 65.6220 66.2059 66.3122 66.6730 67.0083 67.3334 67.5438 67.8738 68.1720 68.4442 68.8013 69.0258 69.1948 69.7393 70.1862 70.2289 70.6852 70.9315 71.0962 71.4504 71.7228 71.9188 72.0782 72.6596 72.7940 72.8692 72.8989 73.0439 73.4119 73.7393 73.8161 73.9392 74.1178 74.2578 74.4717 74.7994 74.9001 75.1664 75.3469 75.4460 75.7871 76.0136 76.3259 76.8019 76.9214 77.2401 77.3453 77.6185 77.7132 77.9622 78.0351 78.5074 78.7169 79.0423 79.3333 79.5897 79.6774 79.9559 80.1136 80.4164 80.6145 80.8440 80.8983 81.0161 81.2190 81.4583 81.6329 81.7478 81.8971 82.1992 82.2938 82.5926 82.8369 83.0586 83.1250 83.1724 83.4904 83.8887 84.0728 84.2221 84.5658 84.7673 84.9547 85.0330 85.2928 85.5328 85.8105 85.8932 86.0049 86.2245 86.3889 86.4477 86.5794 86.7263 86.9117 86.9679 87.1021 87.1830 87.2790 87.5694 87.8427 87.8802 88.0836 88.1560 88.3558 88.4187 88.6300 88.9507 89.0454 89.2765 89.3921 89.4863 89.7369 89.8787 89.9373 90.1411 90.2378 90.4708 90.6280 90.6824 90.7902 91.0288 91.1183 91.7043 91.8535 92.0646 92.1709 92.7212 92.8830 93.2347 93.5168 93.6722 94.0356 94.0831 94.2394 94.4208 94.6234 94.9352 95.0958 95.4113 95.5021 95.6428 95.7832 95.9966 96.7086 96.9147 97.3184 97.5895 97.8977 98.0453 98.1530 98.3474 98.4110 98.7600 98.9575 99.1397 99.3636 99.6002 99.9486 100.0703 100.6014 100.7847 101.0219 101.0608 101.1983 101.4123 101.5680 101.6847 101.9009 102.0192 102.2070 102.4262 102.5898 102.6411 102.8394 102.9326 103.3097 103.3829 103.5317 103.7545 103.9258 104.3492 104.6019 105.4249 105.4292 105.6110 106.0435 106.1632 106.3019 106.5880 106.8898 107.0254 107.1566 107.5928 107.7725 107.8075 107.9473 108.2100 108.4005 108.8338 108.9078 109.0316 109.6566 109.9013 110.0823 110.1191 110.3561 110.7565 110.9535 111.0831 111.1364 111.2645 111.3286 111.5384 111.9316 112.0421 112.1614 112.3050 112.5631 112.8009 112.9752 113.1679 113.3012 113.7251 113.7995 113.8197 113.9826 114.1729 114.3597 114.5537 114.6117 114.7662 114.9842 115.0842 115.1838 115.2974 115.3336 115.6037 115.6729 115.8283 116.0191 116.5277 116.9723 117.1024 117.2838 117.5171 117.7826 117.9632 118.2970 118.4518 118.6397 118.7068 119.0753 119.1274 119.4812 119.7282 120.1397 120.4223 120.5607 120.7573 120.8645 120.9568 121.4538 121.5858 121.7191 121.8900 122.1208 122.3655 122.4800 123.0159 123.3419 123.5363 123.6952 124.1225 125.0288 125.6273 125.9816 126.2048 126.3914 126.6175 126.9917 127.3773 127.4329 127.5254 127.7848 128.1819 128.5426 129.0217 129.1380 129.5883 129.6742 129.9651 130.0917 130.3106 130.3557 130.7275 130.9605 131.5469 132.0326 132.1689 132.3651 132.9900 133.3505 133.4662 133.6225 133.9221 133.9605 134.3390 134.6665 134.9576 135.0993 135.1772 135.3567 135.7196 135.8205 136.4035 136.5380 136.7930 136.8434 137.3663 137.3893 137.7796 138.1052 138.4627 138.5556 138.7027 139.3926 139.6551 140.1176 140.4281 141.0110 141.1345 141.6263 141.7182 142.0445 142.3466 142.6525 143.1425 143.2496 143.5812 143.7099 143.8007 143.9143 144.0730 144.1341 144.3219 144.9764 145.1491 145.4072 145.7807 146.1033 146.2445 146.5859 146.9100 147.1719 147.2817 147.6828 147.7013 147.8691 148.1092 148.3754 148.4824 148.4934 148.7734 148.8945 148.9852 149.0672 149.1275 149.3586 149.6695 149.9634 150.4785 150.6061 150.6819 150.8708 151.0973 151.1916 151.2754 151.6543 151.8678 152.0086 152.1220 152.2602 152.6795 152.7819 153.0995 153.4863 153.5870 154.2065 154.3241 154.4719 154.7014 155.1578 155.2786 155.5802 155.9540 156.0245 156.2472 156.7526 156.9288 157.3671 157.5345 157.7139 158.2157 158.3688 158.6648 158.7927 159.2173 159.2536 159.5109 160.0372 160.4090 161.4055 162.4995 163.0941 163.3358 163.9758 164.7583 165.0889 166.9218 167.6479 168.7173 169.2969 170.7360 172.2899 173.0792 175.3022 176.4981 177.0357 178.5666 182.2621 182.5012 184.5942 186.0641 186.2767 187.2398 188.6883 190.2976 190.5778 190.9545 191.3662 192.2690 194.8165 196.0050 198.2222 201.1807 215.7854 227.3184 237.3057 249.2453 256.9578 262.2026 458.9627 533.3806 634.8903 635.5663 637.1295 639.8253 640.6251 641.6126 642.2066 645.9338 646.6693 646.9385 647.0503 880.6606 895.5668 898.7940 908.7716 1196.2579 1204.4025 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 S P O O N N N N 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 -0.192210 0.793455 -0.345863 -0.652031 -0.139197 -0.147353 -0.467466 -0.265827 -0.068790 -0.029432 0.385963 -0.052391 -0.249807 -0.078728 0.035762 -0.125962 -0.256239 -0.254465 0.017363 0.119215 0.117979 0.106717 0.112292 0.105880 0.103149 0.083409 0.102378 0.093492 0.119789 0.126623 0.113505 0.094409 0.069887 0.088609 0.095411 0.066529 0.091807 0.100067 0.077604 0.104466 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 S P O O N N N N 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 16.1922 14.2065 8.3459 8.6520 7.1392 7.1474 7.4675 7.2658 6.0688 6.0294 5.6140 6.0524 6.2498 6.0787 5.9642 6.1260 6.2562 6.2545 5.9826 0.8808 0.8820 0.8933 0.8877 0.8941 0.8969 0.9166 0.8976 0.9065 0.8802 0.8734 0.8865 0.9056 0.9301 0.9114 0.9046 0.9335 0.9082 0.8999 0.9224 0.8955 16.0000 15.0000 8.0000 8.0000 7.0000 7.0000 7.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 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 -0.1922 0.7935 -0.3459 -0.6520 -0.1392 -0.1474 -0.4675 -0.2658 -0.0688 -0.0294 0.3860 -0.0524 -0.2498 -0.0787 0.0358 -0.1260 -0.2562 -0.2545 0.0174 0.1192 0.1180 0.1067 0.1123 0.1059 0.1031 0.0834 0.1024 0.0935 0.1198 0.1266 0.1135 0.0944 0.0699 0.0886 0.0954 0.0665 0.0918 0.1001 0.0776 0.1045 2.2725 5.4190 2.0953 1.9544 3.1989 3.2915 2.8878 3.1305 3.9367 3.9214 4.1304 3.8825 3.9129 3.8465 3.8717 3.8953 3.9140 3.9197 4.4051 1.0005 1.0077 0.9980 1.0030 1.0060 0.9992 1.0083 1.0068 1.0046 1.0305 1.0044 1.0010 0.9869 1.0162 1.0088 1.0048 1.0088 1.0021 1.0053 1.0129 1.0086 2.2725 5.4190 2.0953 1.9544 3.1989 3.2915 2.8878 3.1305 3.9367 3.9214 4.1304 3.8825 3.9129 3.8465 3.8717 3.8953 3.9140 3.9197 4.4051 1.0005 1.0077 0.9980 1.0030 1.0060 0.9992 1.0083 1.0068 1.0046 1.0305 1.0044 1.0010 0.9869 1.0162 1.0088 1.0048 1.0088 1.0021 1.0053 1.0129 1.0086 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 1.1209 0.9210 1.2028 1.8466 1.0687 0.8401 0.8970 1.2038 0.9121 1.3620 0.9066 1.3563 1.3553 2.9764 0.9584 0.9876 0.9894 0.9881 0.9862 0.9386 0.9874 0.9858 0.9893 0.9902 0.9904 0.9460 0.9932 0.9742 0.9663 0.9847 0.9867 0.9369 1.0035 0.9879 0.9880 0.9829 0.9859 0.9948 0.9866 0.9953 0 1 0 13 1 2 1 3 1 4 2 14 4 8 4 10 5 9 5 10 5 11 6 10 6 18 7 18 8 9 8 19 8 20 9 21 9 22 11 12 11 23 11 24 12 25 12 26 12 27 13 15 13 28 13 29 14 16 14 30 14 31 15 17 15 32 15 33 16 37 16 38 16 39 17 34 17 35 17 36 -0.021203181 -1541.055406142042 7.12633 -7.20118 -0.07484 0.92253 -3.84511 -2.92258 3.28777 -2.98117 0.30661 2.93958 7.47181