Orca 4.2.1 RELEASE 1 2 3 4 5 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 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 Si F F N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 1 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 300.2736063999998 AuxInfo=1/0/N:10,15,17,16,18,11,13,12,14,22,19,7,20,21,8,9,2,3,6,5,4,1/E:(2,3,4,5)(6,7,8,9)(13,14)(15,16)(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,19.2,20.2/rA:37SiFFNN2N2CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;;s1s4;s1;s1;s1;s8;s9;s8;s9;s11;s12;s13;s14;s4s6;s2s15s17;s3s16s18;s5s6;s7;s7;s10;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 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 Number of auxiliary basis functions 1245 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 164 Dim 903 ENuc 1893.6938068162 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVNR off 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 LIBINT 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 7.434e-06 Time for diagonalization 0.495 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.204 sec Total time needed 0.703 sec 14 9 9 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 300.2736063999998 AuxInfo=1/0/N:10,15,17,16,18,11,13,12,14,22,19,7,20,21,8,9,2,3,6,5,4,1/E:(2,3,4,5)(6,7,8,9)(13,14)(15,16)(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,19.2,20.2/rA:37SiFFNN2N2CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;;s1s4;s1;s1;s1;s8;s9;s8;s9;s11;s12;s13;s14;s4s6;s2s15s17;s3s16s18;s5s6;s7;s7;s10;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0 1 wb97x-d3 def2-TZVPP def2/J RIJCOSX GRIDX6 NOFINALGRIDX grid4 nofinalgrid scfconv7 smallprint printgap noloewdin NOSOSCF MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 8 cpcm smd true smdsolvent "WATER" 300.2736063999998 AuxInfo=1/0/N:10,15,17,16,18,11,13,12,14,22,19,7,20,21,8,9,2,3,6,5,4,1/E:(2,3,4,5)(6,7,8,9)(13,14)(15,16)(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,19.2,20.2/rA:37SiFFNN2N2CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;;s1s4;s1;s1;s1;s8;s9;s8;s9;s11;s12;s13;s14;s4s6;s2s15s17;s3s16s18;s5s6;s7;s7;s10;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Epsilon 78.3550 Refrac 1.0000 Rsolv 1.3000 Surface type GEPOL SES Epsilon function type CPCM Si F N C H 2.4700 1.7300 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! ( 0.4s) GEPOL surface points 1460 GEPOL Volume 2255.3115 GEPOL Surface-area 1117.1973 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.6s -1272.29244907 1893.69380682 -3165.98625589 -5505.47762703 2339.49137115 -0.03001626 -2539.99691175 1267.70446268 2.00361913 82.000047760491 82.000047760491 164.000095520982 -108.340003371299 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -1801.1835 -674.8882 -674.8758 -394.9658 -393.1269 -392.3021 -282.1495 -282.1341 -281.3161 -280.7917 -280.3468 -280.0423 -280.0239 -280.0150 -280.0124 -279.8786 -279.8639 -279.8462 -279.8406 -279.5909 -279.5559 -278.9322 -146.2420 -101.3168 -101.3120 -101.2892 -36.7929 -36.7778 -33.0734 -28.0203 -26.8833 -26.8166 -26.1608 -23.8857 -23.8412 -23.7949 -23.4521 -22.7003 -21.8998 -20.1932 -20.0931 -19.9617 -19.8366 -19.5891 -19.1937 -17.9424 -17.8653 -17.5155 -17.0481 -16.3373 -16.3062 -16.0953 -15.8988 -15.8809 -15.6436 -15.1139 -14.9305 -14.7629 -14.4208 -14.3619 -14.2417 -14.0746 -13.7936 -13.7769 -13.6349 -13.4814 -13.2781 -12.9230 -12.8797 -12.1033 -11.9576 -11.8909 -11.8289 -11.0180 -10.8445 -10.6122 -10.4006 -9.6536 -9.5923 -9.5207 -9.2190 -9.0158 1.2330 1.3270 1.4969 1.5957 2.2895 3.2387 3.3288 3.7399 3.9842 4.0587 4.3167 4.3967 4.5637 4.6811 4.8687 4.9107 5.0537 5.1524 5.2375 5.2617 5.4613 5.5801 5.7326 5.7715 5.8933 6.0552 6.1896 6.2684 6.3139 6.7008 6.8964 6.9921 7.0828 7.3251 7.4384 7.5763 7.7284 7.9289 7.9657 8.2061 8.3104 8.4035 8.4801 8.5419 8.7825 8.8422 9.0660 9.3311 9.4477 9.5561 9.7885 9.9587 10.0851 10.2307 10.4244 10.4900 10.5746 10.7162 10.8008 10.9495 10.9808 11.0413 11.2567 11.3550 11.5512 11.6446 11.6723 11.9225 12.1118 12.1434 12.3672 12.4027 12.5667 12.6372 12.8087 12.9404 13.0413 13.1287 13.1981 13.3082 13.4100 13.5982 13.7353 13.8900 13.9563 13.9988 14.0479 14.2125 14.3006 14.3455 14.5203 14.6585 14.8470 14.9309 15.0741 15.1131 15.3812 15.4487 15.6179 15.7076 15.7668 15.8404 15.8816 15.9936 16.0324 16.1644 16.3998 16.4800 16.7178 16.9123 17.0334 17.3780 17.5020 17.5363 17.7616 17.8378 18.0550 18.1763 18.5505 18.6386 18.8434 18.8879 19.0322 19.2547 19.4996 19.6074 19.8474 20.0418 20.2290 20.3077 20.4164 20.5660 20.8131 20.8841 20.9687 21.0214 21.1790 21.3565 21.4730 21.5174 21.7263 21.7749 21.8843 21.9795 22.1425 22.3812 22.7498 22.8534 23.0703 23.2791 23.4306 23.5785 23.7442 23.8014 24.2391 24.2724 24.5029 24.6019 24.7717 25.0244 25.2203 25.3727 25.5218 25.8831 25.9089 26.0795 26.3349 26.4885 26.6500 26.7956 27.0600 27.1182 27.3889 27.5294 27.6170 27.6878 27.7426 27.9996 28.0878 28.3903 28.4638 28.6239 28.7980 28.9044 29.2232 29.2886 29.3487 29.5184 29.6557 29.7328 29.8531 30.0884 30.2421 30.3642 30.4741 30.6467 31.0058 31.1622 31.1873 31.4330 31.6791 31.8853 32.1616 32.2102 32.4766 32.8269 32.9092 33.2102 33.4642 33.5736 33.8641 34.0604 34.2460 34.5062 34.7088 34.7794 35.0084 35.4018 35.4655 35.6272 35.7177 36.0569 36.1355 36.2313 36.4431 36.6582 36.7006 36.8187 36.9992 37.0955 37.5179 37.6591 37.7883 37.9549 38.3775 38.4147 38.4909 38.5998 38.7990 38.8782 39.1571 39.2328 39.4457 39.6183 39.7433 39.9158 39.9452 40.0630 40.3262 40.4087 40.4322 40.7238 40.9641 41.0765 41.3364 41.4559 41.6632 41.9367 42.1059 42.1533 42.2950 42.6414 42.6876 42.9426 43.0303 43.1286 43.3478 43.4205 43.6012 43.9157 43.9824 44.1116 44.2911 44.4316 44.6471 44.7874 44.9890 45.1270 45.4631 45.5292 45.6314 45.8705 45.9994 46.1351 46.4523 46.6299 46.6515 46.9770 47.0601 47.2575 47.4887 47.6562 48.0715 48.2947 48.5143 48.5296 48.7216 49.0569 49.1220 49.3589 49.5543 49.8274 50.0764 50.2489 50.2742 50.3419 50.6938 50.9660 51.0742 51.2062 51.3983 51.7927 51.8666 52.0179 52.1148 52.4587 52.6243 53.1714 53.4726 53.6112 53.7657 53.8732 53.9668 54.2903 54.5935 54.8598 55.3771 55.9997 56.3404 56.6440 56.7842 56.8900 57.2799 57.3976 57.7408 57.9758 58.3939 58.5966 58.6659 58.7431 59.3017 59.3701 59.6646 59.7681 60.1892 60.5525 60.9536 61.3190 61.5410 62.0503 62.6539 62.8154 63.1443 63.3276 63.6325 64.3468 64.5491 64.6912 64.9092 65.0189 65.1361 65.4272 65.5566 65.8669 66.0180 66.2249 66.4561 66.8160 67.1187 67.6768 68.0375 68.1661 68.5091 69.0545 69.0735 69.3020 69.7984 70.0542 70.8195 70.9527 71.1125 71.9268 72.3341 72.8422 73.0079 73.5384 73.8597 74.1927 74.7097 75.2145 75.3291 75.3664 75.7175 75.8607 75.9927 76.5971 76.7786 76.9398 77.0698 77.2016 77.3673 77.5196 77.8830 78.0143 78.0794 78.4943 78.6785 78.7807 78.8461 79.0840 79.2798 79.3727 79.6191 79.6877 79.7033 79.8772 79.9969 80.0947 80.2322 80.5003 80.7590 80.8457 81.1425 81.3314 81.4247 81.6471 81.8041 81.8953 82.3699 82.4219 82.4672 82.6453 82.6833 82.8438 82.9643 83.1004 83.2846 83.4534 83.5562 83.6356 84.0151 84.1927 84.2737 84.5011 84.7106 84.8931 85.1551 85.2227 85.3415 85.5510 85.5744 85.7580 85.9468 86.0830 86.2266 86.3135 86.4560 86.6261 87.1648 87.3460 87.4110 87.6203 87.8438 87.9309 88.2945 88.5049 88.6433 88.6829 88.7807 88.8313 89.1104 89.1686 89.2926 89.4029 89.6326 89.8023 89.9191 90.1053 90.1621 90.3070 90.5034 90.7676 90.9268 91.1851 91.2770 91.3514 91.5573 91.6594 91.8753 91.9954 92.1490 92.2351 92.3356 92.8249 92.9427 93.1286 93.2730 93.3038 93.6577 93.9453 94.0052 94.2825 94.4173 94.5733 94.5970 94.9680 95.0362 95.2188 95.3638 95.4609 95.5968 96.0309 96.2480 96.3612 96.6367 97.3227 97.4315 97.5978 97.7626 97.9680 98.0341 98.2092 98.3265 98.5400 98.7410 98.8486 98.9559 99.1639 99.2805 99.4917 99.8120 99.8916 99.9321 100.1453 100.1639 100.2867 100.6881 100.8123 101.1348 101.3444 101.6077 101.8040 102.0101 102.1603 102.2707 102.7603 103.1653 103.2183 103.3315 103.4817 103.5480 103.7603 103.9229 104.1225 104.5351 104.7486 104.8524 104.8997 105.2615 105.7117 105.9878 106.1020 106.1542 106.3356 106.5828 106.8091 106.9958 107.0655 107.1686 107.2869 107.3763 107.6179 107.8757 108.0408 108.5359 108.6190 108.8070 108.9873 109.3170 109.4761 109.5894 109.8253 109.9696 110.2944 110.5202 110.5813 110.9252 111.1676 111.5949 111.9464 112.0997 112.2111 112.4338 112.7360 112.8914 113.1095 113.2293 113.4708 113.5817 113.8613 113.9260 114.2402 114.4709 114.5832 114.8745 114.9470 115.1935 115.2052 115.4419 115.6117 115.8476 116.0546 116.2564 116.7252 117.2298 117.5934 117.8104 117.9098 118.2234 118.3581 118.4280 118.4935 118.5251 118.8639 118.9074 119.1053 119.4751 119.5809 119.6122 120.3846 120.5873 120.6694 120.7313 120.8887 120.9673 121.0845 121.3314 121.3844 121.8112 121.9889 122.1099 122.2850 122.8111 123.1326 123.4504 123.7194 124.2770 125.2148 126.1321 126.2175 126.4082 126.5730 126.7668 126.9099 127.1044 127.4142 128.2866 128.4709 128.8796 129.1739 129.2575 129.8348 130.0761 130.3289 130.6538 130.8782 131.1501 131.3860 131.5410 131.6925 131.8044 131.9017 132.0444 132.2314 132.3637 132.7548 133.3313 133.6081 133.8791 134.1620 134.5510 134.8621 134.9928 135.4179 136.2015 136.9266 137.0700 137.5940 137.6771 138.1394 138.3538 138.4160 138.5160 138.7662 138.9130 139.1796 139.4321 139.4561 139.6515 140.2948 140.5070 141.2875 141.4325 142.1524 142.2948 143.0305 143.1729 143.3202 143.5162 143.8050 143.9380 144.0562 144.1337 144.3966 144.6885 145.0362 145.1211 145.3013 145.7115 146.4084 146.6564 147.2182 147.5039 147.9834 148.3021 148.4715 148.5690 148.7357 148.9806 149.3813 149.5811 149.8294 150.1899 150.5176 150.7235 151.1942 151.4995 152.1487 152.7120 153.2840 154.5481 155.1358 155.2755 155.4878 156.1743 156.4019 156.5819 156.8934 157.0791 157.1267 157.6059 157.7736 158.1946 158.5763 159.1194 159.2171 159.2918 159.7073 160.1276 161.3019 161.3578 161.7525 166.9639 169.8836 170.2308 170.6000 172.1688 174.4328 175.2018 175.6102 183.0203 187.4594 189.4125 189.4221 189.8679 189.8863 190.6095 192.7050 192.7115 193.1569 195.9193 196.3075 196.3696 199.9478 199.9510 205.8559 205.8739 211.9137 211.9358 229.6985 229.7084 235.1947 235.3270 240.9317 240.9365 247.7206 247.7503 247.9914 248.0157 342.2680 616.7404 618.9941 628.7009 628.9536 631.1361 631.8858 633.4631 634.0791 636.6980 637.5042 639.0311 640.9316 645.5753 649.9229 653.4666 653.8597 878.0210 883.1464 900.2650 1562.4965 1562.6141 -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 Si F F N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.457456 -0.222846 -0.223417 0.125877 -0.344499 -0.412947 -0.186344 -0.054396 -0.055711 -0.433849 -0.122526 -0.168728 -0.179470 -0.123575 -0.232242 -0.251083 -0.215750 -0.233185 0.043415 0.318185 0.323658 0.052238 0.123746 0.141602 0.111263 0.115977 0.113170 0.148279 0.144916 0.145033 0.146919 0.153689 0.151551 0.153394 0.153309 0.176613 0.160277 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 Si F F N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 13.5425 9.2228 9.2234 6.8741 7.3445 7.4129 6.1863 6.0544 6.0557 6.4338 6.1225 6.1687 6.1795 6.1236 6.2322 6.2511 6.2157 6.2332 5.9566 5.6818 5.6763 5.9478 0.8763 0.8584 0.8887 0.8840 0.8868 0.8517 0.8551 0.8550 0.8531 0.8463 0.8484 0.8466 0.8467 0.8234 0.8397 14.0000 9.0000 9.0000 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 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 0.4575 -0.2228 -0.2234 0.1259 -0.3445 -0.4129 -0.1863 -0.0544 -0.0557 -0.4338 -0.1225 -0.1687 -0.1795 -0.1236 -0.2322 -0.2511 -0.2157 -0.2332 0.0434 0.3182 0.3237 0.0522 0.1237 0.1416 0.1113 0.1160 0.1132 0.1483 0.1449 0.1450 0.1469 0.1537 0.1516 0.1534 0.1533 0.1766 0.1603 4.1003 1.0553 1.0546 3.3765 2.8707 3.0165 3.7796 3.6325 3.6398 3.9367 3.8174 3.8219 3.8297 3.8407 3.9324 3.9653 3.9181 3.9224 4.0497 3.8798 3.8803 4.0505 1.0190 0.9996 1.0085 1.0080 1.0097 0.9915 0.9906 0.9961 0.9893 0.9968 0.9983 0.9965 0.9975 0.9938 0.9981 4.1003 1.0553 1.0546 3.3765 2.8707 3.0165 3.7796 3.6325 3.6398 3.9367 3.8174 3.8219 3.8297 3.8407 3.9324 3.9653 3.9181 3.9224 4.0497 3.8798 3.8803 4.0505 1.0190 0.9996 1.0085 1.0080 1.0097 0.9915 0.9906 0.9961 0.9893 0.9968 0.9983 0.9965 0.9975 0.9938 0.9981 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.8905 1.0151 0.9893 0.9901 0.9999 0.9995 1.0718 0.8645 1.3725 1.6214 1.5487 1.3982 0.9716 0.9780 1.2968 1.2876 1.2651 1.3320 0.9678 0.9721 0.9703 1.4042 0.9848 1.4155 0.9926 1.4014 0.9954 1.4014 0.9744 1.4051 0.9872 1.4078 0.9883 1.4027 0.9869 1.4072 0.9875 0.9594 0.9660 0 6 0 7 0 8 0 9 1 19 2 20 3 4 3 6 3 18 4 21 5 18 5 21 6 22 6 23 7 10 7 12 8 11 8 13 9 24 9 25 9 26 10 14 10 27 11 15 11 28 12 16 12 29 13 17 13 30 14 19 14 31 15 20 15 32 16 19 16 33 17 20 17 34 18 35 21 36 -0.019421989 -1272.311871057996 0.53510 0.52126 1.05636 7.14928 -6.86528 0.28400 12.06473 -9.92332 2.14142 2.40463 6.11207