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 S P O 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 1 2 3 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 6 297.1821609999998 AuxInfo=1/0/N:18,19,12,13,20,16,17,14,15,11,9,8,10,7,4,5,6,3,2,1/E:(1,2)(3,4)(6,7)(8,9)(15,16)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,19.4,20.1/rA:36nS1P4OOOON2C3C3C3C3CCC3C3C3C3CCC3HHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;s6;s6;s8;s3s7;s8s10;s4;s5;s9;s9;s14;s15;s12;s13;s16s17;s11;s12;s12;s13;s13;s14;s15;s18;s18;s18;s19;s19;s19;s16;s17;s20;/rC:-1.8758,-1.4236,1.4241;-2.226,-.471,-.1989;-1.0839,-.612,-1.3578;-2.3368,1.1093,-.1358;-3.5036,-.8837,-1.0396;2.2895,-.5986,-1.5845;1.0475,-.9568,-2.0119;2.2049,.1364,-.4674;3.4433,.613,.1279;.2321,-.432,-1.1476;.8973,.2837,-.1288;-3.1046,1.7625,.9078;-4.0401,-2.23,-1.0357;4.6608,.4901,-.5442;3.4149,1.2045,1.3921;5.8271,.9536,.0434;4.5844,1.6651,1.9726;-2.1956,2.2984,1.9824;-5.2043,-2.3324,-.0856;5.7938,1.5409,1.3008;.4818,.8277,.7021;-3.6457,2.564,.4082;-3.8442,1.0757,1.3241;-4.346,-2.4199,-2.0631;-3.2591,-2.9481,-.7815;4.7082,.0412,-1.5273;2.4795,1.3002,1.9286;-2.7956,2.8438,2.7121;-1.6766,1.4964,2.5067;-1.458,2.9889,1.5736;-5.9896,-1.6199,-.3372;-5.6282,-3.3348,-.1505;-4.895,-2.1657,.9461;6.7656,.8558,-.4857;4.5515,2.1196,2.9537;6.707,1.9004,1.7563; 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 1160 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 164 Dim 866 ENuc 1866.6040192005 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 8.183e-06 Time for diagonalization 0.278 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.235 sec Total time needed 0.516 sec 16 15 8 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 1 297.1821609999998 AuxInfo=1/0/N:18,19,12,13,20,16,17,14,15,11,9,8,10,7,4,5,6,3,2,1/E:(1,2)(3,4)(6,7)(8,9)(15,16)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,19.4,20.1/rA:36nS1P4OOOON2C3C3C3C3CCC3C3C3C3CCC3HHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;s6;s6;s8;s3s7;s8s10;s4;s5;s9;s9;s14;s15;s12;s13;s16s17;s11;s12;s12;s13;s13;s14;s15;s18;s18;s18;s19;s19;s19;s16;s17;s20;/rC:-1.8758,-1.4236,1.4241;-2.226,-.471,-.1989;-1.0839,-.612,-1.3578;-2.3368,1.1093,-.1358;-3.5036,-.8837,-1.0396;2.2895,-.5986,-1.5845;1.0475,-.9568,-2.0119;2.2049,.1364,-.4674;3.4433,.613,.1279;.2321,-.432,-1.1476;.8973,.2837,-.1288;-3.1046,1.7625,.9078;-4.0401,-2.23,-1.0357;4.6608,.4901,-.5442;3.4149,1.2045,1.3921;5.8271,.9536,.0434;4.5844,1.6651,1.9726;-2.1956,2.2984,1.9824;-5.2043,-2.3324,-.0856;5.7938,1.5409,1.3008;.4818,.8277,.7021;-3.6457,2.564,.4082;-3.8442,1.0757,1.3241;-4.346,-2.4199,-2.0631;-3.2591,-2.9481,-.7815;4.7082,.0412,-1.5273;2.4795,1.3002,1.9286;-2.7956,2.8438,2.7121;-1.6766,1.4964,2.5067;-1.458,2.9889,1.5736;-5.9895,-1.6199,-.3372;-5.6282,-3.3348,-.1505;-4.895,-2.1657,.9461;6.7656,.8558,-.4857;4.5515,2.1196,2.9537;6.707,1.9004,1.7563; 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" 297.1821609999998 AuxInfo=1/0/N:18,19,12,13,20,16,17,14,15,11,9,8,10,7,4,5,6,3,2,1/E:(1,2)(3,4)(6,7)(8,9)(15,16)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,19.4,20.1/rA:36nS1P4OOOON2C3C3C3C3CCC3C3C3C3CCC3HHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;s6;s6;s8;s3s7;s8s10;s4;s5;s9;s9;s14;s15;s12;s13;s16s17;s11;s12;s12;s13;s13;s14;s15;s18;s18;s18;s19;s19;s19;s16;s17;s20;/rC:-1.8758,-1.4236,1.4241;-2.226,-.471,-.1989;-1.0839,-.612,-1.3578;-2.3368,1.1093,-.1358;-3.5036,-.8837,-1.0396;2.2895,-.5986,-1.5845;1.0475,-.9568,-2.0119;2.2049,.1364,-.4674;3.4433,.613,.1279;.2321,-.432,-1.1476;.8973,.2837,-.1288;-3.1046,1.7625,.9078;-4.0401,-2.23,-1.0357;4.6608,.4901,-.5442;3.4149,1.2045,1.3921;5.8271,.9536,.0434;4.5844,1.6651,1.9726;-2.1956,2.2984,1.9824;-5.2043,-2.3324,-.0856;5.7938,1.5409,1.3008;.4818,.8277,.7021;-3.6457,2.564,.4082;-3.8442,1.0757,1.3241;-4.346,-2.4199,-2.0631;-3.2591,-2.9481,-.7815;4.7082,.0412,-1.5273;2.4795,1.3002,1.9286;-2.7956,2.8438,2.7121;-1.6766,1.4964,2.5067;-1.458,2.9889,1.5736;-5.9896,-1.6199,-.3372;-5.6282,-3.3348,-.1505;-4.895,-2.1657,.9461;6.7656,.8558,-.4857;4.5515,2.1196,2.9537;6.707,1.9004,1.7563; 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 2136 GEPOL Volume 2117.9918 GEPOL Surface-area 1188.2109 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -1600.37837194 1866.60401920 -3466.98239114 -5906.79462773 2439.81223659 -0.02790545 -3195.65342986 1595.27505792 2.00319902 82.000001697510 82.000001697510 164.000003395021 -117.831006206250 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -2419.5449 -2103.6684 -526.1006 -525.2330 -524.5736 -524.5694 -393.8733 -282.7012 -282.0130 -281.2778 -281.2491 -280.4593 -280.0206 -279.9897 -279.9842 -279.8709 -279.8381 -279.8324 -279.2411 -279.2297 -218.1352 -184.8766 -162.4444 -162.2879 -162.2818 -134.6330 -134.6047 -134.5640 -35.1973 -33.7580 -32.3742 -31.7405 -27.4043 -26.7995 -25.5199 -24.4878 -23.8195 -23.7523 -23.7194 -23.2212 -21.4101 -20.7223 -20.3156 -20.2517 -19.6586 -19.3083 -18.2473 -17.8558 -17.2220 -17.0980 -16.7167 -16.2454 -16.1505 -15.9294 -15.6752 -15.2172 -15.0684 -14.8102 -14.6522 -14.5318 -14.3032 -14.0451 -13.8446 -13.6266 -13.3996 -13.3243 -13.0396 -12.8130 -12.5679 -12.2324 -11.9978 -11.8315 -11.7364 -11.6851 -11.5149 -11.3522 -10.8726 -10.4101 -9.5714 -9.5464 -9.4536 -8.7569 0.4051 1.5509 2.5836 3.0997 3.1942 3.3238 3.6698 3.7987 3.9036 4.0968 4.3771 4.5199 4.6284 4.7633 4.8374 4.9982 5.2650 5.3282 5.3927 5.4825 5.5672 5.6782 5.7211 5.8589 6.0140 6.0707 6.2089 6.2535 6.5170 6.8405 6.9707 7.0899 7.2842 7.5152 7.6232 7.7059 7.8507 7.9491 8.1228 8.2283 8.2581 8.4584 8.4981 8.5828 8.6883 8.8999 8.9591 9.0030 9.1748 9.3345 9.3790 9.6350 9.7683 10.0402 10.1044 10.2740 10.3977 10.4814 10.6298 10.9067 11.0211 11.1115 11.3351 11.4637 11.6550 11.9102 12.0233 12.1079 12.2355 12.2827 12.3885 12.5971 12.7494 12.9612 13.0684 13.1737 13.3309 13.3775 13.5087 13.6079 13.7310 13.7705 13.9624 13.9802 14.1109 14.2351 14.4932 14.6602 14.7130 14.9519 15.0031 15.0483 15.1030 15.1727 15.3278 15.4476 15.5378 15.6467 15.7432 15.9361 15.9667 16.1329 16.2562 16.3058 16.5329 16.6763 16.9197 17.0907 17.2890 17.6382 17.7992 17.8709 17.9264 18.0247 18.1859 18.5933 18.9160 19.2071 19.3671 19.5829 19.6520 19.8665 20.0303 20.1512 20.2924 20.3785 20.4648 20.7157 20.8590 21.0765 21.2583 21.3789 21.4528 21.6868 21.8454 22.0270 22.1605 22.3705 22.4958 22.7395 22.8836 23.0202 23.1025 23.1813 23.4160 23.5747 23.8085 23.9995 24.2147 24.5013 24.7114 24.8030 24.9873 25.0736 25.2979 25.4763 25.6589 25.9724 25.9915 26.2893 26.4380 26.5111 26.9409 27.0641 27.2409 27.5028 27.7608 27.7957 27.9018 28.1322 28.4238 28.4962 28.5175 28.6013 28.8740 28.9973 29.2270 29.3458 29.5547 29.8701 29.9035 30.0724 30.1979 30.3947 30.6341 30.8338 31.0475 31.1357 31.6875 31.7203 32.0693 32.1838 32.4145 32.5043 32.7151 32.9041 33.0612 33.1362 33.3791 33.5425 33.5654 33.8280 34.3660 34.4927 34.5665 34.7646 34.8889 35.0248 35.0862 35.2602 35.3689 35.7705 35.9022 36.1486 36.2506 36.5358 36.6722 36.9203 37.0977 37.2448 37.5426 37.8436 38.1667 38.2207 38.3555 38.6537 38.7555 38.8060 39.1024 39.2390 39.5036 39.5635 39.7255 40.1142 40.3215 40.5235 40.7145 40.8827 41.0740 41.1791 41.3155 41.4466 41.5046 41.6207 41.6719 41.9398 42.1557 42.3272 42.5338 42.6113 42.7499 43.0191 43.0308 43.1083 43.3514 43.5018 43.8934 43.9683 44.0864 44.3346 44.4594 44.5212 44.9074 44.9713 45.2023 45.3595 45.5920 45.7185 45.8602 45.9336 46.0624 46.2615 46.4582 46.5965 46.6693 47.0559 47.1601 47.4799 47.5828 47.8111 47.9998 48.1828 48.7236 48.8037 49.4007 49.5315 49.8742 49.9004 50.1147 50.3931 50.7857 50.8315 51.1621 51.3849 51.5929 52.0116 52.2756 52.7518 52.9383 53.1043 53.1706 53.4270 53.9307 54.1508 54.2797 54.7826 54.9248 55.3875 55.4707 55.9983 56.0955 56.5549 56.6477 56.8447 56.9928 57.1188 57.4352 57.7996 58.0618 58.0987 58.2896 58.5298 58.8044 58.9503 59.0900 59.1306 59.3212 59.6348 59.7299 60.3104 60.6300 61.0312 61.3349 61.7878 62.4770 62.8104 63.3529 63.7418 63.9840 64.3766 64.4883 64.6260 64.8979 65.1280 65.2523 65.5077 65.9338 66.0000 66.1706 66.3465 66.6792 67.1280 67.2055 67.4929 67.9366 68.3372 68.5827 68.8777 68.9876 69.4734 69.9514 70.1886 70.8471 70.9186 71.4062 71.6914 71.7753 71.8659 72.2261 72.5114 72.9505 73.2181 73.5792 73.6583 73.8431 74.1119 74.7143 74.9721 75.2068 75.5680 75.6671 75.9663 76.0626 76.2328 76.9202 77.0870 77.0961 77.3584 77.6007 77.8370 77.9722 78.3650 78.6314 78.8785 79.0461 79.2272 79.5125 79.6126 79.6698 80.0954 80.2182 80.3708 80.5764 80.7041 80.8583 81.1422 81.2549 81.2985 81.5432 81.6147 82.1109 82.2515 82.7137 82.8445 83.0883 83.2106 83.3658 83.6048 83.8266 84.0358 84.1704 84.3306 84.3886 84.7712 84.9024 85.1083 85.4596 85.5512 85.7730 85.7985 85.8715 86.0902 86.1935 86.3236 86.5382 86.6639 86.7135 86.9239 87.0916 87.4094 87.4992 87.6007 87.9331 88.1282 88.2856 88.3298 88.4417 88.5785 88.8759 89.1118 89.3691 89.5005 89.5656 89.6524 89.9051 90.0658 90.1747 90.3245 90.6435 90.7356 91.0191 91.4813 91.7807 92.1263 92.2366 92.2753 92.5227 92.7206 92.9274 93.1240 93.3074 93.5954 93.6608 93.8057 94.1262 94.1892 94.2821 94.4401 94.6538 94.8714 94.9350 95.3200 95.4179 96.0151 97.0382 97.1457 97.3674 97.4023 97.5922 97.8000 97.9642 98.1133 98.4239 98.7392 98.7843 99.0511 99.2064 99.4354 99.8347 99.9805 100.3100 100.3259 100.6385 100.7221 100.9015 101.1549 101.2410 101.3593 101.6106 101.7421 101.8867 102.4202 102.7522 103.0892 103.2359 103.3773 103.5959 104.2210 104.5312 105.1685 105.4001 105.5157 105.6352 105.6847 105.7261 105.8681 105.9989 106.2964 106.5669 106.7518 106.9631 106.9787 107.0680 107.4377 107.5014 107.6728 107.8527 108.1285 108.5942 108.8066 109.0394 109.1644 109.3528 109.7269 109.9965 110.1880 110.4389 110.6642 110.8948 111.1296 111.2596 111.3734 111.7395 111.8380 112.2699 112.4640 112.8840 113.1097 113.2630 113.3984 113.5334 113.9151 114.0938 114.1219 114.3963 114.5787 114.7897 114.8825 115.0141 115.1252 115.2170 115.6784 116.2061 116.5053 117.4332 117.6040 117.7061 118.0456 118.3768 118.7419 118.8064 118.8973 119.1709 119.2210 119.4311 119.7403 119.8459 119.9424 120.1843 120.5462 121.0568 121.3448 121.4056 121.4558 121.9708 122.2547 122.6785 122.9702 123.1995 123.4165 124.2239 124.7708 125.1786 126.0191 126.3397 126.3583 126.4998 126.9447 127.1760 127.3106 127.9182 128.1069 128.5537 128.6545 129.2469 129.3186 129.4280 129.4669 129.9578 130.7249 131.4590 131.8594 132.0704 132.3996 132.7550 133.1261 133.1607 133.1873 133.3560 133.4810 133.6720 134.2917 134.3796 134.6050 134.8039 134.8842 134.9628 135.5495 135.8293 136.6543 136.8917 137.2881 137.9041 138.3111 138.4410 138.5099 138.7173 138.8955 139.3151 140.0138 140.6732 141.0955 141.6745 141.8350 142.7725 142.9826 143.3943 143.4237 143.7230 144.0847 144.3024 144.4743 144.6892 145.1558 145.4084 145.7694 146.1037 147.1184 147.3536 147.4266 147.6437 147.8266 148.1772 148.2780 148.2947 148.4397 148.4456 148.6006 148.7076 149.4216 149.7764 150.2714 150.5273 150.5921 150.6875 150.7920 151.3175 151.6736 151.9558 152.0667 152.5516 152.7090 153.6077 153.8963 154.1404 154.5003 154.5630 154.8462 155.5286 156.0148 156.6801 156.8154 157.1138 157.7597 158.0924 158.1522 159.0244 160.1695 160.2515 160.8154 160.9552 161.5618 162.1556 162.5548 163.1206 163.6591 165.4965 166.5212 167.2120 168.3332 168.3723 168.6553 171.4111 171.8484 172.0877 172.4378 173.4968 177.0099 178.9625 180.4097 181.5127 182.0680 182.1926 183.5983 183.9153 184.6730 186.8181 187.1327 187.3585 187.4105 187.7115 188.3862 188.7804 189.6681 190.2454 191.3172 191.3922 192.4338 192.5875 194.3759 196.3145 197.6131 198.5624 199.9465 201.6329 202.3907 203.4968 215.3823 216.1455 228.0291 232.0126 247.1932 248.5006 258.9431 444.3820 523.0053 621.6172 629.1683 633.3592 634.6115 635.3509 636.2875 636.5294 637.0385 639.0324 643.7243 646.4974 646.8613 660.2777 878.4131 1202.3977 1204.2919 1206.2701 1207.5310 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 S P O 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 -0.428716 0.757524 -0.314003 -0.343594 -0.350326 -0.147482 -0.210246 0.345449 -0.010577 0.272988 -0.251972 0.048978 0.048299 -0.184088 -0.195051 -0.162208 -0.154860 -0.249368 -0.235926 -0.131226 0.166463 0.109950 0.093956 0.110026 0.090553 0.150110 0.147736 0.106895 0.078800 0.091828 0.090939 0.097687 0.076265 0.160790 0.161394 0.163015 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 S P O 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 16.4287 14.2425 8.3140 8.3436 8.3503 8.1475 7.2102 5.6546 6.0106 5.7270 6.2520 5.9510 5.9517 6.1841 6.1951 6.1622 6.1549 6.2494 6.2359 6.1312 0.8335 0.8900 0.9060 0.8900 0.9094 0.8499 0.8523 0.8931 0.9212 0.9082 0.9091 0.9023 0.9237 0.8392 0.8386 0.8370 16.0000 15.0000 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 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 -0.4287 0.7575 -0.3140 -0.3436 -0.3503 -0.1475 -0.2102 0.3454 -0.0106 0.2730 -0.2520 0.0490 0.0483 -0.1841 -0.1951 -0.1622 -0.1549 -0.2494 -0.2359 -0.1312 0.1665 0.1100 0.0940 0.1100 0.0906 0.1501 0.1477 0.1069 0.0788 0.0918 0.0909 0.0977 0.0763 0.1608 0.1614 0.1630 1.9837 5.4925 2.1737 2.0989 2.1169 2.2329 2.8049 3.7477 3.6666 4.1884 3.9524 3.8562 3.8396 3.9520 3.9604 3.9137 3.9066 3.9105 3.9202 3.8914 0.9901 0.9972 1.0027 0.9963 1.0111 1.0159 1.0063 1.0095 1.0159 1.0022 1.0038 1.0082 1.0176 0.9933 0.9919 0.9885 1.9837 5.4925 2.1737 2.0989 2.1169 2.2329 2.8049 3.7477 3.6666 4.1884 3.9524 3.8562 3.8396 3.9520 3.9604 3.9137 3.9066 3.9105 3.9202 3.8914 0.9901 0.9972 1.0027 0.9963 1.0111 1.0159 1.0063 1.0095 1.0159 1.0022 1.0038 1.0082 1.0176 0.9933 0.9919 0.9885 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 1.8094 1.0553 1.2085 1.2319 1.0847 0.8379 0.8298 0.9461 1.1463 0.1116 1.7015 0.9425 1.6198 1.3671 1.3607 1.3032 0.9225 0.9683 0.9795 0.9890 0.9729 0.9779 0.9874 1.4565 0.9679 1.4617 0.9841 1.4063 0.9829 1.3933 0.9828 0.9838 0.9842 0.9869 0.9873 0.9844 0.9819 0.9778 0 1 1 2 1 3 1 4 2 9 3 11 4 12 5 6 5 7 6 7 6 9 7 8 7 10 8 13 8 14 9 10 10 20 11 17 11 21 11 22 12 18 12 23 12 24 13 15 13 25 14 16 14 26 15 19 15 33 16 19 16 34 17 27 17 28 17 29 18 30 18 31 18 32 19 35 -0.015645420 -1600.394017359084 -9.03447 8.25592 -0.77855 6.18181 -4.69556 1.48625 10.42183 -8.86196 1.55987 2.29091 5.82303