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 1878.4572383361 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 7.823e-06 Time for diagonalization 0.551 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.210 sec Total time needed 0.764 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! ( 0.3s) GEPOL surface points 1432 GEPOL Volume 2255.2129 GEPOL Surface-area 1116.9891 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.5s -1272.29125893 1878.45723834 -3150.74849727 -5475.09477014 2324.34627287 -0.03065324 -2540.01650424 1267.72524530 2.00360174 81.999975879082 81.999975879082 163.999951758164 -108.342440583162 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 -1801.1493 -674.8828 -674.8489 -394.9345 -393.0742 -392.2655 -282.1450 -282.0966 -281.2857 -280.7582 -280.3549 -280.0397 -280.0197 -279.9561 -279.9519 -279.8662 -279.8643 -279.8118 -279.8106 -279.5794 -279.4739 -278.9203 -146.2129 -101.2883 -101.2828 -101.2584 -36.7842 -36.7453 -33.0433 -27.9900 -26.8707 -26.7846 -26.1351 -23.8732 -23.8143 -23.7807 -23.4296 -22.6474 -21.9103 -20.1370 -20.0670 -19.9663 -19.8206 -19.5709 -19.1515 -17.9289 -17.8394 -17.4813 -17.0064 -16.3745 -16.2525 -16.1097 -15.8922 -15.8497 -15.5957 -15.0555 -14.8190 -14.6786 -14.3802 -14.3671 -14.3396 -14.1140 -13.7749 -13.7474 -13.6883 -13.4807 -13.2657 -12.8963 -12.8411 -12.0584 -11.9318 -11.8968 -11.7832 -10.9635 -10.8433 -10.5840 -10.3045 -9.6444 -9.5630 -9.4822 -9.2468 -8.9640 1.2731 1.3854 1.5208 1.6269 2.2790 3.2107 3.3751 3.8100 3.9180 4.0657 4.2008 4.3591 4.5804 4.6946 4.8256 4.9003 4.9441 5.0287 5.1690 5.2598 5.4633 5.6665 5.8483 5.8812 5.9954 6.0286 6.2094 6.3770 6.3965 6.6585 6.8796 7.0507 7.1927 7.3648 7.4469 7.5847 7.7179 7.8463 8.0760 8.1294 8.1901 8.2572 8.4548 8.5540 8.7962 8.8431 9.1195 9.2739 9.3475 9.5829 9.7478 9.7902 9.8416 10.3005 10.4133 10.6098 10.6823 10.7620 10.9724 11.0392 11.1113 11.2396 11.3373 11.3909 11.4635 11.6360 11.7329 11.8907 12.0344 12.0518 12.2771 12.4303 12.5312 12.7161 12.7433 12.7687 12.9003 12.9826 13.0652 13.1425 13.4093 13.5014 13.5673 13.7384 13.8244 13.8768 14.1206 14.2089 14.2805 14.3789 14.6612 14.6809 14.9100 14.9469 15.0932 15.2156 15.2880 15.3969 15.5215 15.6533 15.7613 15.8515 15.9651 16.0772 16.1144 16.1952 16.2996 16.4168 16.5540 16.8064 17.1365 17.3213 17.4372 17.5649 17.7600 17.8289 18.1455 18.3115 18.5951 18.6338 18.8114 18.8869 18.9376 19.4693 19.6829 19.7215 19.8523 20.0720 20.2171 20.2518 20.4626 20.5721 20.7071 20.7486 20.9131 21.0380 21.1182 21.3006 21.4260 21.4828 21.5398 21.6817 21.9178 22.0402 22.2488 22.5466 22.6739 22.7173 22.8631 23.0469 23.2119 23.4189 23.6741 24.0634 24.2523 24.3629 24.5414 24.6136 24.7970 24.8536 24.9828 25.4340 25.5706 25.7923 25.9503 26.2817 26.3164 26.5635 26.7123 27.0968 27.1861 27.2636 27.3562 27.4577 27.6982 27.8051 28.0029 28.0355 28.1478 28.4606 28.4725 28.8008 28.8914 29.0923 29.2191 29.3273 29.4362 29.5483 29.7660 29.8962 30.1183 30.2391 30.3458 30.4434 30.7066 30.8429 30.9834 31.3278 31.4453 31.7288 31.7684 31.9603 32.2406 32.3590 32.4911 32.5949 32.9888 33.3264 33.5201 33.7144 34.0106 34.1677 34.3184 34.5072 34.8729 34.9763 34.9903 35.1768 35.2610 35.3669 35.5561 35.6897 35.8292 36.3397 36.4867 36.6074 36.7050 36.8863 37.0849 37.2714 37.4628 37.6803 37.7439 37.8276 38.1422 38.2204 38.4508 38.6320 38.7971 38.8748 39.0788 39.1645 39.4819 39.5381 39.7408 39.7429 39.8569 40.1141 40.1666 40.2315 40.4064 40.7977 40.8939 41.0862 41.1827 41.4055 41.7187 41.8700 42.0563 42.2104 42.3214 42.4005 42.6631 42.7008 42.9568 43.1491 43.6035 43.6260 43.6866 43.7647 44.0001 44.0761 44.2936 44.4240 44.6102 44.8607 45.0209 45.2007 45.2790 45.7091 45.7330 45.8931 45.9335 45.9944 46.2727 46.4528 46.7108 47.0285 47.0685 47.3664 47.5304 47.6221 47.8851 48.1563 48.4555 48.5702 48.8340 48.8844 49.0235 49.1484 49.4937 49.7456 49.8911 49.9900 50.1663 50.4123 50.5602 50.8049 50.8990 51.2117 51.4338 51.7471 51.9351 52.1081 52.2487 52.5110 52.5941 52.9415 53.0374 53.3995 53.5679 53.9823 54.1609 54.3369 54.7176 55.2602 55.6479 56.0714 56.4221 56.6167 56.6483 57.0296 57.1815 57.6198 57.7536 57.8547 57.9589 58.5566 58.6727 58.8804 59.2930 59.6007 59.8446 59.9943 60.1846 60.6065 60.8456 61.1547 61.5784 61.9767 62.1216 62.8130 63.2635 63.4859 63.7200 64.2395 64.5396 64.6981 64.7201 65.0886 65.1341 65.3772 65.6672 65.8237 65.9038 66.1081 66.7682 67.0502 67.4138 67.9571 68.0328 68.1392 68.4758 68.9306 69.2759 69.6817 69.8912 70.2517 70.8019 70.9244 71.0867 71.5312 72.4734 72.7340 73.2871 73.8531 73.9344 74.3745 74.6686 74.8168 74.9676 75.1981 75.5536 76.2122 76.2290 76.5012 76.7779 76.9257 77.2967 77.5031 77.6307 77.6659 77.8056 77.9258 78.4175 78.4958 78.7009 78.8045 78.8680 78.9387 79.1255 79.2299 79.5787 79.6044 79.7715 79.8472 79.9299 80.1036 80.2181 80.5245 80.6725 81.0991 81.1537 81.2448 81.3782 81.5752 81.6902 82.1650 82.2436 82.2879 82.3974 82.6005 82.8266 82.8614 83.0428 83.1397 83.3556 83.5946 83.6650 83.8388 83.9599 84.2104 84.3072 84.4424 84.6752 84.7632 85.1156 85.2096 85.4087 85.5925 85.7172 85.7551 85.9720 86.0451 86.3297 86.3737 86.4974 86.8466 86.9282 87.1938 87.3808 87.6467 87.8179 87.9379 88.0229 88.4408 88.5136 88.6803 88.7643 88.8959 89.1314 89.2673 89.4638 89.5992 89.7460 89.8631 89.9933 90.0287 90.2241 90.3851 90.7041 90.7719 90.8661 91.0040 91.1501 91.3707 91.4887 91.6094 91.7789 91.9311 92.0824 92.3968 92.5270 92.6345 92.8887 93.0951 93.1730 93.3824 93.4822 93.6309 94.0690 94.2263 94.3600 94.8037 94.8581 94.9529 95.0836 95.2160 95.2203 95.4587 95.7043 96.1432 96.2260 96.3589 96.5247 97.1737 97.4028 97.4766 97.7555 97.8318 97.9941 98.1279 98.3548 98.5728 98.6828 98.9358 99.0532 99.0761 99.4183 99.5412 99.7457 99.7566 99.8780 100.2649 100.3288 100.7239 100.7845 100.9099 101.0131 101.2218 101.3550 101.6533 101.7481 102.1200 102.6824 103.0256 103.1085 103.2543 103.3109 103.4480 103.6339 103.7091 103.9874 104.1174 104.4259 104.6389 104.7906 104.8965 105.0817 105.7786 105.8375 106.0355 106.1953 106.3257 106.5523 106.7203 106.8882 106.9584 107.1307 107.2842 107.4586 107.7302 107.7735 108.2074 108.2871 108.4485 108.6949 108.8529 109.1639 109.3370 109.5609 109.7075 109.8916 110.0433 110.2864 110.7859 110.9358 111.1379 111.5729 111.8557 111.9787 112.1684 112.3950 112.5969 112.7622 113.0742 113.1911 113.4462 113.7244 113.8626 113.9551 114.1469 114.1931 114.3408 114.7119 114.9687 115.1178 115.3252 115.3692 115.6531 115.9649 116.2488 116.4487 116.8348 117.2957 117.6275 117.6892 117.7576 118.1743 118.3971 118.4267 118.5597 118.6872 118.9280 118.9764 119.1720 119.3052 119.4248 119.9010 120.1588 120.3013 120.6419 120.7037 120.8648 120.8823 120.9350 121.1371 121.5771 121.7564 121.8642 122.0449 122.6927 122.8674 123.0836 123.4016 123.7688 124.0808 125.0142 126.0591 126.2953 126.3725 126.5809 126.6796 127.0064 127.3029 127.6498 128.1383 128.5873 128.9579 129.0150 129.1942 129.5154 129.9790 130.4707 130.7289 131.0692 131.2691 131.4780 131.6494 131.7495 131.8458 131.9494 132.0489 132.1537 132.2051 132.6658 133.1998 133.2897 133.8457 134.1193 134.3125 134.8446 135.1244 135.7391 136.4158 136.8685 137.1365 137.5483 137.9240 137.9417 138.3312 138.4201 138.5598 138.8394 138.8786 139.1105 139.2315 139.3049 139.8516 140.2646 140.5048 141.2551 141.6008 141.9495 142.1714 143.0168 143.2564 143.5119 143.6297 143.6810 144.0577 144.1878 144.2451 144.4067 144.6847 144.9440 144.9891 145.6809 146.4169 146.5142 146.6372 146.8239 147.6445 147.9318 148.1047 148.4123 148.6332 148.8858 149.0465 149.3070 149.6161 149.8298 150.3256 150.6318 150.9151 151.1322 151.1784 151.9552 152.4794 153.0988 154.2679 155.1542 155.2683 155.4188 156.2726 156.4089 156.7607 156.8399 157.1338 157.3096 157.4417 157.8973 158.3016 158.5390 159.1535 159.2955 159.4597 159.6673 159.9659 161.1449 161.3130 161.7470 166.5363 169.7763 170.3377 170.7565 172.2567 174.4575 175.1737 175.6776 182.9851 187.4523 189.4140 189.4452 189.8670 189.9000 190.5249 192.7000 192.7205 193.5232 195.8917 196.4502 196.6481 199.9370 199.9419 205.8308 205.8459 211.8914 211.9119 229.6915 229.7240 235.2154 235.3720 240.9217 240.9366 247.7112 247.7771 247.9606 248.0174 342.1925 617.2872 619.8907 629.0262 629.2527 631.1845 631.7365 633.4824 634.1484 636.5023 637.4465 639.9777 641.2306 645.4732 649.6879 653.5946 654.0660 878.7804 884.1764 899.9925 1562.4938 1562.6239 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 0.504341 -0.224882 -0.223101 0.109888 -0.326739 -0.414533 -0.176017 -0.060511 -0.114534 -0.384146 -0.133587 -0.166648 -0.148903 -0.164509 -0.239622 -0.211069 -0.234051 -0.222097 0.036446 0.320871 0.306705 0.045910 0.128201 0.140251 0.100359 0.117823 0.118025 0.142389 0.137755 0.142546 0.140816 0.152096 0.153261 0.153382 0.153747 0.182037 0.158100 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 13.4957 9.2249 9.2231 6.8901 7.3267 7.4145 6.1760 6.0605 6.1145 6.3841 6.1336 6.1666 6.1489 6.1645 6.2396 6.2111 6.2341 6.2221 5.9636 5.6791 5.6933 5.9541 0.8718 0.8597 0.8996 0.8822 0.8820 0.8576 0.8622 0.8575 0.8592 0.8479 0.8467 0.8466 0.8463 0.8180 0.8419 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 0.5043 -0.2249 -0.2231 0.1099 -0.3267 -0.4145 -0.1760 -0.0605 -0.1145 -0.3841 -0.1336 -0.1666 -0.1489 -0.1645 -0.2396 -0.2111 -0.2341 -0.2221 0.0364 0.3209 0.3067 0.0459 0.1282 0.1403 0.1004 0.1178 0.1180 0.1424 0.1378 0.1425 0.1408 0.1521 0.1533 0.1534 0.1537 0.1820 0.1581 4.0635 1.0522 1.0545 3.4009 2.8858 3.0193 3.7832 3.6558 3.7365 3.8945 3.7963 3.8782 3.8554 3.8599 3.9322 3.9036 3.9328 3.9184 4.0590 3.8703 3.8826 4.0606 1.0089 0.9976 1.0136 1.0077 1.0060 0.9899 0.9992 0.9931 1.0006 0.9972 0.9975 0.9963 0.9965 0.9887 0.9985 4.0635 1.0522 1.0545 3.4009 2.8858 3.0193 3.7832 3.6558 3.7365 3.8945 3.7963 3.8782 3.8554 3.8599 3.9322 3.9036 3.9328 3.9184 4.0590 3.8703 3.8826 4.0606 1.0089 0.9976 1.0136 1.0077 1.0060 0.9899 0.9992 0.9931 1.0006 0.9972 0.9975 0.9963 0.9965 0.9887 0.9985 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.9010 0.9827 1.0011 0.9718 0.9970 0.9986 1.0785 0.8680 1.3726 1.6292 1.5590 1.3936 0.9734 0.9702 1.2849 1.3116 1.3395 1.3057 0.9683 0.9685 0.9699 1.3995 0.9873 1.4029 0.9800 1.4137 0.9841 1.4099 0.9904 1.4074 0.9904 1.4021 0.9859 1.4024 0.9862 1.4016 0.9862 0.9551 0.9675 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 -0.019215256 -1272.310474190738 -5.94729 4.28991 -1.65738 9.99466 -10.26546 -0.27080 5.83707 -4.70622 1.13084 2.02461 5.14614