Orca 5.0.4 RELEASE 1 2 3 4 5 15s8p3d2f1g 24s20p10d4f1g 15s8p3d2f1g 15s8p3d2f1g 7s3p2d1f 7s4p3d2f1g 11s7p4d4f1g 7s4p3d2f1g 7s4p3d2f1g 4s3p2d1f 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O Se N C C C C N C C C C H H H H H H H H 1 2 3 4 4 4 4 3 4 4 4 4 5 5 5 5 5 5 5 5 219.05839999999995 AuxInfo=1/0/N:5,6,10,11,4,7,9,12,3,8,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.3/rA:20nO1Se3NC3C3C3C3NC3C3C3C3HHHHHHHH/rB:s1;s2;s3;s4;s5;s3s6;s2;s8;s9;s10;s8s11;s4;s5;s6;s7;s9;s10;s11;s12;/rC:.0536,-1.6204,-1.4778;-.0184,-1.1257,.0395;1.3863,.0539,.1655;1.9566,.7425,-.8763;2.9064,1.5673,-.3505;2.9129,1.3795,1.0592;1.965,.4452,1.3508;-1.3911,.1005,.0219;-1.8537,.7834,-1.076;-2.8227,1.6409,-.6461;-2.9544,1.4787,.7603;-2.0596,.5267,1.1466;1.6523,.5737,-1.8955;3.5403,2.2315,-.9149;3.5518,1.871,1.7744;1.6653,.0229,2.2966;-1.4698,.5878,-2.0629;-3.3897,2.3104,-1.2724;-3.6382,1.9995,1.4104;-1.8526,.1153,2.1216; Method DFT(GTOs) Exchange B88 XAlpha 0.666667 XBeta 0.004200 Correlation LYP LDAOpt VWN-5 PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.690000 ScalDFX 0.310000 ScalDFC 0.540000 ScalLDAC 0.540000 Perturbative correction 1.000000 Density functional embedding theory OFF NL short-range parameter 12.000000 RI-approximation to the Coulomb term is turned on functions 685 RIJ-COSX (HFX calculated with COS-X)) on IntName C8H8N2OSe_sp_orca HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 956 ENuc 1051.0587013415 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-05 Converg. threshold II (energy diff.) 1.000e-08 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 on SOSCFMaxIt 150 SOSCFStart 0.003300 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 250 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 2.500e-11 Eh TCut 2.500e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-08 Eh 1-El. energy change 1.000e-05 Eh TolG 1.000e-05 TolX 1.000e-05 TolErr 5.000e-07 Smallest eigenvalue 1.365e-05 Time for diagonalization 0.348 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.245 sec Total time needed 0.598 sec 8 34 7 6 6 6 6 7 6 6 6 6 1 1 1 1 1 1 1 1 219.05839999999995 AuxInfo=1/0/N:5,6,10,11,4,7,9,12,3,8,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.3/rA:20nO1Se3NC3C3C3C3NC3C3C3C3HHHHHHHH/rB:s1;s2;s3;s4;s5;s3s6;s2;s8;s9;s10;s8s11;s4;s5;s6;s7;s9;s10;s11;s12;/rC:.0536,-1.6204,-1.4778;-.0184,-1.1257,.0395;1.3863,.0539,.1655;1.9566,.7425,-.8763;2.9064,1.5673,-.3505;2.9129,1.3795,1.0592;1.965,.4452,1.3508;-1.3911,.1005,.0219;-1.8537,.7834,-1.076;-2.8227,1.6409,-.6461;-2.9544,1.4787,.7603;-2.0596,.5267,1.1466;1.6523,.5737,-1.8955;3.5403,2.2315,-.9149;3.5518,1.871,1.7744;1.6653,.0229,2.2966;-1.4698,.5878,-2.0629;-3.3897,2.3104,-1.2724;-3.6382,1.9995,1.4104;-1.8526,.1153,2.1216; 0 1 SP DSD-BLYP D3BJ def2-QZVPP def2-QZVPP/C def2/J TightSCF output xyzfile=True scf maxiter 250 output Print[P_Hirshfeld] = 1 maxcore 4800 %pal nprocs 16 219.05839999999995 AuxInfo=1/0/N:5,6,10,11,4,7,9,12,3,8,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.3/rA:20nO1Se3NC3C3C3C3NC3C3C3C3HHHHHHHH/rB:s1;s2;s3;s4;s5;s3s6;s2;s8;s9;s10;s8s11;s4;s5;s6;s7;s9;s10;s11;s12;/rC:.0536,-1.6204,-1.4778;-.0184,-1.1257,.0395;1.3863,.0539,.1655;1.9566,.7425,-.8763;2.9064,1.5673,-.3505;2.9129,1.3795,1.0592;1.965,.4452,1.3508;-1.3911,.1005,.0219;-1.8537,.7834,-1.076;-2.8227,1.6409,-.6461;-2.9544,1.4787,.7603;-2.0596,.5267,1.1466;1.6523,.5737,-1.8955;3.5403,2.2315,-.9149;3.5518,1.871,1.7744;1.6653,.0229,2.2966;-1.4698,.5878,-2.0629;-3.3897,2.3104,-1.2724;-3.6382,1.9995,1.4104;-1.8526,.1153,2.1216; -2893.74851235 1051.05870134 -3944.80721369 -6100.90833366 2156.10111997 -5784.58008156 2890.83156922 2.00100903 56.000015529555 56.000015529555 112.000031059110 -47.025222373376 -2.341624879840 -49.366847253215 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 905 906 907 908 909 910 911 912 913 914 915 916 917 918 919 920 921 922 923 924 925 926 927 928 929 930 931 932 933 934 935 936 937 938 939 940 941 942 943 944 945 946 947 948 949 950 951 952 953 954 955 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -12471.7338 -1626.9506 -1457.5599 -1457.5593 -1457.5169 -544.3239 -412.3710 -412.3693 -295.6972 -295.6907 -295.5535 -295.5525 -294.5726 -294.5668 -294.5088 -294.5033 -234.8141 -175.3266 -175.2876 -175.1483 -70.1108 -70.0666 -69.8997 -69.8859 -69.8416 -33.8061 -32.3260 -32.0973 -26.7656 -25.8653 -24.6251 -24.5414 -22.6395 -19.5480 -19.3737 -19.3314 -18.7881 -18.5151 -17.2693 -15.3980 -15.0373 -14.9507 -14.7302 -14.1615 -14.0452 -14.0323 -13.8249 -13.3185 -13.2746 -13.1150 -11.4748 -10.5112 -9.3135 -8.8182 -8.0273 -7.7935 1.0813 1.1498 1.8064 2.0787 2.2819 2.4313 2.7678 2.8018 2.9781 3.1016 3.4934 3.6649 3.8453 3.9710 4.0896 4.3095 4.4167 4.5828 4.7088 5.2695 5.3843 5.5533 5.6188 5.7114 5.9534 6.2113 6.3502 6.5576 6.9581 7.1386 7.4567 7.4945 8.1264 8.2201 8.2269 8.6476 8.7609 9.1309 9.3937 9.5111 9.8338 10.0055 10.0814 10.2311 10.2542 10.4154 10.4642 10.8307 10.8495 10.9570 11.1460 11.1905 11.5270 11.5851 11.7308 11.8855 11.9504 12.2138 12.2551 12.6140 12.7328 12.9579 13.2129 13.6257 14.0095 14.1317 14.4455 15.0641 15.2566 15.4641 15.7588 15.9209 16.0664 16.4201 16.4710 16.6062 16.7400 17.0688 17.1156 17.1456 17.6537 17.8296 17.9388 18.3032 18.7265 18.7664 18.9561 19.1654 19.3558 19.8630 20.0107 20.3803 21.0180 21.4224 21.4522 21.7373 21.8401 21.9621 22.1669 22.3135 22.6534 22.7913 22.8792 23.1113 23.1650 23.3643 23.5577 23.6105 23.7810 23.8444 23.9687 24.3198 24.4508 24.6226 24.9315 25.4446 25.4564 25.5049 25.6949 26.0189 26.2202 26.3739 26.6744 26.7560 26.8081 27.0235 27.0628 27.1187 27.3143 27.6826 28.0555 28.1502 28.4150 28.5973 28.7314 28.8353 29.1032 29.4183 29.6872 29.7718 29.8716 30.4391 30.5472 30.7201 31.3159 31.5194 31.5563 31.6873 31.9606 32.2021 32.3499 32.4652 32.6566 32.8632 33.0316 33.4381 33.5307 34.1139 34.6216 34.7164 35.1379 35.3587 35.4426 36.1117 36.1727 36.5172 36.5811 37.1433 37.1858 37.5041 37.8048 37.8706 38.1107 38.2595 38.5460 38.7703 38.8770 39.6903 39.8467 40.3764 40.4194 41.0276 41.4609 41.5341 42.0776 42.1174 42.2857 42.5703 42.9808 43.0886 43.3301 43.6183 44.2628 44.2773 44.4927 44.6867 44.8390 45.3318 45.5115 46.4559 46.6917 46.9547 47.0731 47.1890 47.5909 47.8611 48.1933 48.2168 48.7265 48.8908 49.4884 49.8676 49.8932 50.6797 51.1929 51.3657 51.8147 52.0247 52.2754 52.6666 53.0374 53.4506 53.5954 53.8944 53.9902 54.2904 54.3564 54.5153 54.7898 55.0974 55.2433 55.4998 55.7197 55.9133 56.1861 56.5632 57.1864 57.2533 57.4393 57.6552 57.8832 58.0760 58.3193 58.7969 58.8772 59.2786 59.3441 59.6189 59.8072 59.8893 60.0883 60.2926 60.3192 60.8825 60.9389 61.3118 61.4395 61.7302 61.8631 62.1100 62.4281 62.5664 62.5957 62.8590 63.0730 63.1360 63.2443 63.6746 64.2488 64.2876 64.5656 64.9014 64.9627 65.0756 65.2434 65.5431 66.3199 66.5911 66.7171 66.7592 67.5231 67.9509 68.0667 68.2807 68.4498 68.7028 68.9749 69.0154 69.1051 69.5589 69.7467 69.8749 70.2899 70.5663 70.6359 70.7193 71.2004 71.2438 71.4271 71.4997 71.9235 71.9651 72.2192 72.4880 72.7305 72.8827 73.0882 73.1922 73.5028 73.5488 74.1645 74.1930 74.5505 74.5692 74.6688 74.8968 75.3333 75.3695 75.5351 75.7680 76.1765 76.5799 76.6373 76.9226 77.0623 77.3598 77.9152 77.9376 78.2365 78.5298 78.7038 78.8184 78.8994 79.0944 79.2714 79.3017 79.4328 79.9507 80.0703 80.3627 81.1601 81.3949 81.4206 81.9782 82.3807 83.1580 83.6608 83.7922 83.9977 84.0972 84.3109 85.0415 85.1400 85.6514 85.7335 86.0835 86.8470 87.1844 87.8585 88.0057 88.7025 88.7395 89.2243 89.2821 90.0375 90.3766 90.7982 91.0374 91.4419 91.8830 92.4659 92.7325 93.3552 94.1035 94.3306 94.3808 94.6978 94.7099 95.4703 95.6413 95.8220 96.2657 96.3676 96.4284 96.8877 97.0233 97.5013 97.6512 97.9230 98.2049 98.6464 98.8909 99.0097 99.5415 99.6600 99.8937 100.1687 100.3911 100.7705 101.0395 101.2630 101.6845 102.1007 102.3876 102.8631 103.5091 103.7983 104.5979 104.7114 105.3066 105.9925 106.2186 106.9783 107.4549 107.4604 107.5560 108.1315 108.1344 108.6136 108.8110 109.2030 109.3700 109.7933 109.9193 110.6339 110.9019 112.2754 112.5414 113.2564 113.2740 113.8042 114.1863 114.6957 115.0725 115.6634 116.0267 117.2184 117.5858 117.8768 118.4121 119.0381 119.1109 119.5264 119.9937 122.1508 122.6468 122.8263 123.0306 123.6238 123.6988 124.4845 125.5109 125.7558 127.2653 128.3016 128.4802 129.7205 129.8914 130.5198 130.8568 130.9986 132.1533 132.2148 134.0047 134.7464 135.3335 136.4948 136.9905 137.1038 137.5823 138.3386 138.4799 139.0392 139.8261 139.8830 140.2249 141.6291 141.7870 141.8207 142.1113 142.6154 142.6521 143.1495 143.4185 143.7153 144.1622 144.8214 145.6285 145.8902 146.4169 146.5696 146.6338 147.2110 148.1490 148.5925 148.9372 149.0112 150.1328 150.3063 150.7131 150.9255 151.7303 151.8912 152.2013 153.2837 153.5666 153.9618 154.2401 154.3355 154.5315 154.9374 155.0601 155.7539 155.7624 156.1778 156.4137 156.5786 156.7186 156.9746 157.4487 157.5690 158.0720 158.4363 159.1369 159.2992 159.9026 161.2226 161.2737 162.0055 162.4282 162.7986 162.9797 163.3433 163.9000 164.1204 164.5742 166.0545 166.4882 166.5334 166.7547 167.4340 167.6504 167.7580 168.0436 168.2462 168.3440 168.6490 168.8054 169.4283 169.8758 170.0298 170.2791 170.3241 170.6890 170.7916 171.0808 171.3388 171.3863 171.4766 171.5750 171.6352 171.9364 172.0350 172.0388 172.4739 172.7116 173.0072 174.2443 174.3702 174.5760 174.6142 174.8046 175.4414 175.5829 175.7899 175.8017 176.4174 176.4479 177.6586 177.7393 177.8842 178.1215 178.2450 178.2756 178.6110 178.8302 179.3223 179.6338 180.2167 180.3035 180.4563 180.5678 180.6071 180.9116 180.9828 181.0235 181.3748 181.6643 182.4369 182.5969 182.6716 182.8434 183.0460 183.5401 183.9089 183.9796 185.4323 186.0467 186.1695 186.1898 186.2940 187.1103 188.5219 188.7392 188.8739 189.1833 189.2079 189.3798 190.2644 191.4124 191.5660 191.7182 192.5382 193.1713 194.5272 194.5794 195.0706 195.1651 195.3519 196.1393 196.4753 196.7829 198.4629 198.9802 199.0970 199.8956 200.0514 200.3695 200.8545 201.0983 201.4610 201.6136 202.0219 202.8107 202.9386 205.6555 205.8611 205.9520 206.0499 206.1680 207.5180 208.9820 209.3768 209.5306 210.0300 210.2477 210.4451 210.5630 210.9191 211.3825 211.6471 212.4360 212.4745 212.6451 213.0737 213.6899 214.1967 214.7379 214.9873 215.2135 215.2840 216.3714 216.5074 216.8779 217.4385 217.9120 218.0217 218.9558 219.0428 219.0497 219.1148 219.4210 219.6732 219.9533 220.4914 220.5344 221.4328 221.8391 222.3708 222.5320 222.7965 222.8455 223.3110 223.3717 223.4136 223.4632 223.7613 224.0951 224.7079 225.1296 225.4649 227.0264 227.2914 227.5524 228.6149 228.6998 228.8820 228.9719 229.1245 229.9816 230.1165 230.2767 230.4260 230.4420 230.5946 230.7443 230.8848 231.6620 232.2428 232.3681 232.6422 233.7904 234.2613 234.7898 235.0264 235.4842 235.6770 235.8291 236.2531 236.2836 236.4544 236.7226 236.9786 237.0291 237.3590 238.2633 238.5113 238.5688 239.1174 239.2777 239.9400 240.0591 240.7979 241.0286 241.0729 241.1664 241.1768 241.5599 243.0502 243.5552 243.5606 243.8091 244.2077 245.5954 246.2585 246.8797 248.0828 248.7253 249.3921 249.7224 250.0052 250.0245 250.3128 250.3521 250.3904 250.8389 251.7944 251.8713 252.2757 252.9406 253.8881 254.4871 254.6256 254.8387 255.5594 256.9882 258.4078 258.5252 258.8360 259.3190 261.7739 262.7033 263.4394 263.6409 264.3090 264.4059 264.8915 266.3440 266.4776 267.4265 268.1901 269.1907 269.6808 270.4401 270.7676 271.8253 272.0451 272.4234 272.8758 274.5167 274.5944 275.1273 275.6079 276.5465 277.0266 277.5063 277.9435 280.7598 281.7360 281.8107 281.9533 282.7764 282.9278 283.1595 284.3841 285.2023 286.1997 290.0605 290.6790 292.0854 292.0896 292.4222 292.4737 292.6505 292.9783 296.6295 296.7907 297.5381 297.6244 303.2631 303.4723 305.6719 305.7544 308.5570 308.5967 309.6054 309.6844 313.3608 315.4955 323.2721 323.4284 326.5612 327.4775 327.4900 327.6701 328.9677 330.5611 332.3044 332.8702 333.2904 338.7532 341.1753 346.2554 347.7520 347.8672 348.9444 354.0176 354.5843 355.2348 359.7984 360.3501 366.4483 367.2277 378.9995 384.0655 386.3192 390.6640 703.7315 783.8690 784.4972 797.3586 797.6246 807.1726 807.3510 811.3072 811.4897 850.1851 851.8946 852.6886 853.3091 855.1391 855.2701 860.4802 1043.6391 1046.7517 1324.4078 2250.8575 4045.9420 4046.7421 4059.3499 4059.6815 4069.2811 4069.4581 4073.1142 4073.2896 5404.9890 5408.8127 6932.3578 7634.9450 43730.8274 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O Se N C C C C N C C C C H H H H H H H H -0.652919 1.028512 -0.295906 -0.000721 -0.121987 -0.121037 -0.016234 -0.295760 -0.004677 -0.121744 -0.121986 -0.013716 0.117827 0.085432 0.085039 0.080626 0.119368 0.086301 0.084423 0.079158 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O Se N C C C C N C C C C H H H H H H H H -0.298584 0.848285 0.179637 -0.082138 0.029121 0.027873 -0.110280 0.180119 -0.082398 0.028545 0.027605 -0.110369 -0.078833 -0.075513 -0.075718 -0.088636 -0.079024 -0.075440 -0.075567 -0.088685 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O Se N C C C C N C C C C H H H H H H H H 8.6529 32.9715 7.2959 6.0007 6.1220 6.1210 6.0162 7.2958 6.0047 6.1217 6.1220 6.0137 0.8822 0.9146 0.9150 0.9194 0.8806 0.9137 0.9156 0.9208 8.0000 34.0000 7.0000 6.0000 6.0000 6.0000 6.0000 7.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.6529 1.0285 -0.2959 -0.0007 -0.1220 -0.1210 -0.0162 -0.2958 -0.0047 -0.1217 -0.1220 -0.0137 0.1178 0.0854 0.0850 0.0806 0.1194 0.0863 0.0844 0.0792 1.8129 3.6080 3.2297 3.7979 3.8266 3.8343 3.8079 3.2277 3.7987 3.8275 3.8347 3.8097 1.0040 1.0078 1.0061 1.0086 1.0038 1.0075 1.0066 1.0087 1.8129 3.6080 3.2297 3.7979 3.8266 3.8343 3.8079 3.2277 3.7987 3.8275 3.8347 3.8097 1.0040 1.0078 1.0061 1.0086 1.0038 1.0075 1.0066 1.0087 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 1.7295 0.8402 0.8360 1.1596 1.1361 1.5499 0.9740 1.2065 0.9915 1.5634 0.9881 0.9835 1.1598 1.1375 1.5512 0.9736 1.2072 0.9909 1.5624 0.9884 0.9841 0 1 1 2 1 7 2 3 2 6 3 4 3 12 4 5 4 13 5 6 5 14 6 15 7 8 7 11 8 9 8 16 9 10 9 17 10 11 10 18 11 19 -2895.030321342 -0.017926566 -2895.048247908145 0.24616 -0.29389 -0.04772 20.66924 -20.39524 0.27400 0.93950 0.10213 1.04163 1.07812 2.74035