Orca 5.0.4 RELEASE 1 2 3 4 5 15s8p3d2f1g 15s8p3d2f1g 24s20p10d4f1g 15s8p3d2f1g 7s3p2d1f 7s4p3d2f1g 7s4p3d2f1g 11s7p4d4f1g 7s4p3d2f1g 4s3p2d1f 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 N C C Se F F N C C H H H H H H H H H H H H 1 2 2 3 4 4 1 2 2 5 5 5 5 5 5 5 5 5 5 5 5 193.0130064 AuxInfo=1/0/N:3,9,2,8,5,6,1,7,4/E:(1,2)(3,4)(5,6)(7,8)/rA:21nNCCSeFFNCCHHHHHHHHHHHH/rB:s1;s2;s1;s4;s4;s4;s7;s8;s1;s2;s2;s3;s3;s3;s7;s8;s8;s9;s9;s9;/rC:1.0984,.7846,-.2111;2.1703,.8913,.7726;2.9173,2.1912,.5268;.0941,-.7219,-.4089;.3143,-1.0374,1.3564;-.1798,-.1351,-2.1262;-1.6035,-.2009,-.0588;-1.9081,.5687,1.1449;-3.353,1.0321,1.0746;1.371,1.1053,-1.132;1.7433,.9047,1.7725;2.8785,.0557,.7367;2.2437,3.0463,.5791;3.403,2.2004,-.4509;3.6952,2.3272,1.2773;-1.9573,.2524,-.894;-1.7766,-.0634,2.0198;-1.2489,1.4359,1.2614;-4.0339,.1861,.9865;-3.6133,1.5823,1.9785;-3.5261,1.6987,.2275; 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 582 RIJ-COSX (HFX calculated with COS-X)) on IntName C4F2H12N2Se_sp_orca HFTyp RHF Charge 0 Mult 1 NEL 102 Dim 905 ENuc 888.6667327706 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 6.623e-05 Time for diagonalization 0.208 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.157 sec Total time needed 0.368 sec 7 6 6 34 9 9 7 6 6 1 1 1 1 1 1 1 1 1 1 1 1 193.0130064 AuxInfo=1/0/N:3,9,2,8,5,6,1,7,4/E:(1,2)(3,4)(5,6)(7,8)/rA:21nNCCSeFFNCCHHHHHHHHHHHH/rB:s1;s2;s1;s4;s4;s4;s7;s8;s1;s2;s2;s3;s3;s3;s7;s8;s8;s9;s9;s9;/rC:1.0984,.7846,-.2111;2.1703,.8913,.7726;2.9173,2.1912,.5268;.0941,-.7219,-.4089;.3143,-1.0374,1.3564;-.1798,-.1351,-2.1262;-1.6035,-.2009,-.0588;-1.9081,.5687,1.1449;-3.353,1.0321,1.0746;1.371,1.1053,-1.1319;1.7433,.9047,1.7725;2.8785,.0557,.7367;2.2437,3.0463,.5791;3.403,2.2004,-.4509;3.6952,2.3272,1.2773;-1.9573,.2524,-.894;-1.7766,-.0634,2.0198;-1.2489,1.4359,1.2614;-4.0339,.1861,.9865;-3.6133,1.5823,1.9785;-3.5261,1.6987,.2275; 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 8 193.0130064 AuxInfo=1/0/N:3,9,2,8,5,6,1,7,4/E:(1,2)(3,4)(5,6)(7,8)/rA:21nNCCSeFFNCCHHHHHHHHHHHH/rB:s1;s2;s1;s4;s4;s4;s7;s8;s1;s2;s2;s3;s3;s3;s7;s8;s8;s9;s9;s9;/rC:1.0984,.7846,-.2111;2.1703,.8913,.7726;2.9173,2.1912,.5268;.0941,-.7219,-.4089;.3143,-1.0374,1.3564;-.1798,-.1351,-2.1262;-1.6035,-.2009,-.0588;-1.9081,.5687,1.1449;-3.353,1.0321,1.0746;1.371,1.1053,-1.132;1.7433,.9047,1.7725;2.8785,.0557,.7367;2.2437,3.0463,.5791;3.403,2.2004,-.4509;3.6952,2.3272,1.2773;-1.9573,.2524,-.894;-1.7766,-.0634,2.0198;-1.2489,1.4359,1.2614;-4.0339,.1861,.9865;-3.6133,1.5823,1.9785;-3.5261,1.6987,.2275; -2868.49099076 888.66673277 -3757.15772353 -5753.77090785 1996.61318432 -5734.23472977 2865.74373900 2.00095865 51.000022621016 51.000022621016 102.000045242033 -44.721874314286 -2.155891183653 -46.877765497939 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -12471.5171 -1626.6456 -1457.2844 -1457.2211 -1457.1966 -697.3890 -697.1820 -411.1272 -411.0710 -295.6405 -295.4748 -294.5858 -294.4603 -234.4602 -174.9981 -174.8730 -174.7603 -69.8100 -69.6807 -69.5532 -69.4692 -69.4160 -37.9354 -37.5476 -30.5270 -29.6576 -25.5509 -24.7152 -22.4459 -20.8820 -20.6018 -17.3337 -17.0778 -16.5587 -16.0994 -15.8333 -15.3086 -15.0739 -14.2612 -14.1170 -14.0786 -13.9743 -13.0303 -12.9331 -12.8508 -12.6962 -12.5038 -12.3013 -11.3068 -9.7619 -9.3374 1.5574 1.8941 2.3386 2.4956 2.7023 2.8988 3.1090 3.2271 3.3759 3.6374 3.8807 3.9572 4.0540 4.2205 4.4714 4.9480 5.1291 5.2796 5.6337 5.8399 6.0968 6.1926 6.7195 6.8388 7.2226 7.3273 7.6003 8.0475 8.0957 8.8756 9.1024 9.2452 9.7846 10.1204 10.1562 10.2743 10.3881 10.7153 10.7988 10.8888 10.9509 11.1228 11.2606 11.4630 11.6035 11.8090 12.0221 12.3263 12.3644 12.6971 12.7216 13.1435 13.3801 13.5331 13.9808 14.0968 14.2364 14.5390 15.0059 15.4584 15.8479 16.1135 16.3515 16.6505 16.7020 16.8015 17.4155 17.6450 18.0162 18.3419 18.4359 18.6892 18.7719 19.1880 19.3589 19.6702 19.9602 20.5546 20.5832 21.0388 21.1596 21.4263 21.6438 21.9353 22.1157 22.4630 22.9915 23.2154 23.2948 23.3361 23.5895 23.9971 24.3161 24.5570 24.5662 24.7985 24.8523 24.9824 25.1743 25.3754 25.7099 25.7415 25.8797 26.2107 26.5199 27.0063 27.2971 27.4686 27.7559 28.0832 28.1710 28.4751 28.7071 28.8860 29.3098 29.5393 29.9639 30.0870 30.1881 30.5525 30.6928 30.9966 31.1317 31.5693 31.8130 32.1921 32.3871 32.6812 32.9388 33.1459 33.2991 33.4057 33.8574 33.9732 34.3349 34.3851 34.7638 35.0494 35.1268 35.5473 36.2816 36.8213 36.8808 37.5879 37.6439 38.0303 38.1245 38.5116 38.6258 39.1190 39.4070 39.9290 40.0437 40.5672 41.1687 41.3043 41.6085 41.8929 42.0027 42.2061 42.4929 42.7489 43.0086 43.1688 43.5492 43.9214 44.2203 44.5608 44.9421 45.2818 46.0261 46.4805 46.9134 47.1171 47.6916 48.0932 48.3707 49.2533 49.4756 49.9262 50.3698 51.0817 51.3856 51.7632 52.4085 52.4377 52.6972 52.8591 53.3374 53.5449 53.6238 53.8717 53.9972 54.3747 54.5865 54.6646 54.7990 54.9542 55.4137 55.6857 56.5175 56.9206 57.3259 57.5184 58.1125 58.1520 58.4064 58.5346 58.7043 58.8429 59.1725 59.3470 59.5553 59.9564 60.1439 60.2350 60.5247 60.6646 60.8042 61.1519 61.2208 61.6938 62.0293 62.1395 62.3499 62.4488 62.6517 62.8006 63.1777 63.4097 63.5811 63.8180 64.0360 64.1593 64.4561 64.6162 65.1670 65.3302 65.7629 65.8076 66.2363 66.6374 66.8422 66.8973 67.2988 67.6747 67.8751 68.2968 68.9790 69.3977 69.4400 70.0460 70.3454 70.6497 71.0744 71.3384 71.5321 71.5687 72.0041 72.2911 72.4951 72.8784 73.2439 73.7116 73.8581 74.2041 74.3389 74.5454 75.1402 75.3131 75.5342 75.8065 76.0264 76.4465 76.6833 76.9034 77.2880 77.4394 77.5205 77.9394 78.1490 78.6857 79.0241 79.2636 79.6190 79.9429 80.2062 80.6486 80.9332 81.0454 81.4012 81.4825 81.7188 81.8521 82.1614 82.4186 82.6569 82.7847 82.9148 83.1603 83.3446 83.8602 83.9016 84.2529 84.6160 84.9666 85.4516 85.6478 86.1825 86.4985 86.5747 86.7259 86.9281 87.3579 87.9822 88.2976 88.6840 88.8220 89.0344 89.2783 89.6394 89.8477 90.1795 90.4623 90.9098 91.2548 91.4152 91.8010 92.0933 92.4474 92.7851 93.0012 93.4345 93.7983 94.1608 94.7462 94.9244 95.3575 95.8598 96.4660 96.6878 97.4685 97.5973 97.8743 98.2313 98.6049 99.1833 99.2671 99.6977 100.3495 100.7721 101.0062 101.9280 102.2834 103.0580 103.1258 104.1320 104.5280 104.9220 105.7705 106.1500 106.2470 106.6801 106.7733 106.9727 107.6605 108.4177 108.6244 108.9242 109.0279 109.2399 109.9947 110.8459 110.9627 111.0830 111.2138 111.3225 111.3880 111.9627 112.7530 113.3108 114.0757 114.4230 114.8821 115.6079 115.7515 116.2320 116.5471 116.7213 118.4105 118.6328 119.2773 119.7405 120.3350 120.5674 121.3833 121.6902 122.3832 122.9144 123.6008 123.9113 124.4481 124.6242 125.0778 125.6084 125.7804 126.0731 126.9356 127.4573 128.0712 128.5628 129.3510 130.4564 131.1953 131.7007 132.4696 132.8020 134.2188 134.8985 135.4912 138.5279 139.1253 142.9360 143.3953 144.1486 144.9481 145.5640 146.0149 146.7530 146.8295 147.4402 148.2076 148.5619 148.7702 149.1531 149.6221 150.3055 150.9571 151.5549 152.0120 152.3546 152.5770 153.1788 154.1245 154.8328 155.4494 156.3794 157.0762 157.3268 157.8022 158.4886 158.7759 158.9086 159.7971 160.3024 160.3994 160.9455 161.3506 161.7176 162.2630 162.8359 163.1179 163.3029 163.7937 163.9583 164.0572 164.5154 165.0381 165.5274 165.5732 166.2247 166.5888 166.8243 166.8745 166.9387 167.0707 167.1632 167.3523 167.5527 167.7070 168.4698 168.5644 169.1306 169.5527 170.9044 171.5282 171.6436 171.9371 172.1658 172.5487 172.5883 173.6124 173.8140 174.2944 174.7608 174.8882 175.3738 175.4402 175.6208 176.3653 176.6848 176.8330 176.8857 177.0293 177.3983 177.4516 177.6857 178.5331 178.6817 178.8603 179.0917 179.5982 179.9291 181.2012 181.3564 182.0833 182.1389 182.6053 182.7710 183.8078 184.0201 184.3346 184.4454 185.1748 185.4067 185.8105 185.9118 186.4068 186.8567 187.4421 187.7659 188.3902 188.7599 189.1013 189.2983 189.3847 189.5923 190.1466 190.5697 190.7529 191.0766 191.3267 192.3471 192.7652 193.4276 193.9043 194.2271 194.6240 195.1645 195.3896 195.6672 195.9562 197.8314 198.4235 198.7530 199.2095 199.2842 200.1091 201.5780 202.1233 203.0919 203.4048 203.8016 204.1140 204.7621 205.2327 205.6600 205.9235 206.1394 207.0591 207.2328 207.3978 207.8247 208.0170 208.1159 208.3499 208.8424 209.1832 209.3699 209.5035 209.8601 210.1621 210.7331 211.1297 211.4088 211.5534 212.1578 212.3590 212.6352 212.7927 212.9307 213.2561 213.3392 213.4360 213.9764 214.4941 214.7993 215.1104 215.4078 216.1454 216.2059 216.5346 216.9128 217.0885 217.4450 217.6656 217.8219 218.8291 218.9874 219.0590 219.1712 219.8310 220.1333 220.2167 220.6425 220.7320 221.7859 221.9031 222.2394 222.9753 223.1029 223.6820 224.6650 224.7106 225.1926 225.5514 225.7452 226.4031 226.8822 226.9749 227.0466 227.1693 227.5980 230.0999 230.7409 231.3412 231.8251 232.1567 232.7526 232.9778 233.2405 233.6018 233.9502 234.1858 234.3009 234.9317 235.2918 235.3340 235.4198 235.6002 235.7202 235.7777 236.0494 236.3664 236.5713 236.6792 236.9731 237.7878 237.9706 238.0957 238.2277 238.7801 238.9034 239.3008 239.5623 239.5915 240.3539 240.6750 241.1750 241.4206 242.1430 242.4613 242.5879 243.2095 243.4506 243.7166 244.0297 244.7980 245.2297 245.4080 245.8637 246.6033 246.9923 247.0882 247.8021 248.1663 248.4658 248.9632 249.4421 249.8639 250.0250 251.0332 251.4317 251.7850 251.8603 252.2568 252.5187 252.8564 253.5619 253.9104 254.4370 254.8939 255.1546 255.9415 256.5327 258.1623 259.3896 260.5384 261.7244 262.5017 263.2152 263.5312 264.2188 265.9610 267.3260 267.9717 268.9798 269.2848 269.6367 270.1262 270.7667 271.0070 271.3588 271.5464 272.7323 272.8879 273.4067 273.4544 274.2118 275.0709 275.6880 275.8224 276.4489 276.6060 278.0821 278.2699 279.0906 279.3213 279.6408 280.5003 281.0571 281.5233 282.6565 282.8895 285.5935 285.6829 287.0978 287.3098 288.5721 288.7419 289.9526 289.9628 290.9813 291.5035 291.7291 292.1339 297.8660 298.1823 302.1435 302.8302 308.9717 310.2962 320.2634 320.3665 320.4661 320.5306 320.7067 320.7491 320.7919 320.8296 320.8887 320.9418 320.9639 321.0616 321.3369 321.4929 323.3888 323.5576 323.9868 324.4697 324.7867 325.1745 326.0590 327.0443 328.1794 329.0446 330.2073 330.6486 333.7628 334.4936 337.1959 338.4810 363.8896 364.4308 369.2732 369.4411 378.2989 380.8386 386.7267 408.8851 409.3721 409.9333 410.1854 410.4635 410.7934 411.7379 412.1079 412.8566 413.2015 414.4686 415.1433 416.7660 417.5711 420.5902 422.6515 430.7309 436.1819 445.0547 446.3061 446.9333 448.5519 452.2178 452.6205 454.2733 455.2627 462.4598 464.3213 704.0281 804.4345 804.6702 808.2925 808.4105 850.9323 852.1913 852.4426 852.8854 854.5192 857.4817 857.8291 1050.6147 1051.9512 1496.2119 1499.2274 2251.2563 4067.8890 4068.1661 4071.4033 4071.5522 5411.7836 5413.2527 7635.3439 7810.5094 7814.2685 43731.3293 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 N C C Se F F N C C H H H H H H H H H H H H -0.490038 0.100558 -0.177225 1.290546 -0.541180 -0.567385 -0.493415 0.078988 -0.177038 0.173434 0.084248 0.035436 0.073229 0.041532 0.062015 0.191644 0.087516 0.049079 0.076802 0.059467 0.041785 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 N C C Se F F N C C H H H H H H H H H H H H 0.271288 -0.078123 0.225772 0.716336 -0.192692 -0.248500 0.265545 -0.072330 0.225639 -0.241469 -0.062022 -0.067725 -0.061530 -0.065377 -0.059853 -0.236836 -0.062707 -0.068158 -0.060875 -0.060458 -0.065925 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 N C C Se F F N C C H H H H H H H H H H H H 7.4900 5.8994 6.1772 32.7095 9.5412 9.5674 7.4934 5.9210 6.1770 0.8266 0.9158 0.9646 0.9268 0.9585 0.9380 0.8084 0.9125 0.9509 0.9232 0.9405 0.9582 7.0000 6.0000 6.0000 34.0000 9.0000 9.0000 7.0000 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 -0.4900 0.1006 -0.1772 1.2905 -0.5412 -0.5674 -0.4934 0.0790 -0.1770 0.1734 0.0842 0.0354 0.0732 0.0415 0.0620 0.1916 0.0875 0.0491 0.0768 0.0595 0.0418 2.8729 3.8227 3.8871 3.4193 0.6812 0.6460 2.9047 3.8275 3.8874 1.0336 0.9842 0.9794 1.0021 0.9947 1.0007 1.0183 0.9792 0.9835 1.0012 0.9993 0.9963 2.8729 3.8227 3.8871 3.4193 0.6812 0.6460 2.9047 3.8275 3.8874 1.0336 0.9842 0.9794 1.0021 0.9947 1.0007 1.0183 0.9792 0.9835 1.0012 0.9993 0.9963 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.8905 1.0182 0.9613 0.9478 0.9748 0.9705 0.9793 0.9765 0.9787 0.6360 0.6006 1.0532 0.9013 0.9506 0.9425 0.9690 0.9759 0.9812 0.9784 0.9766 0 1 0 3 0 9 1 2 1 10 1 11 2 12 2 13 2 14 3 4 3 5 3 6 6 7 6 15 7 8 7 16 7 17 8 18 8 19 8 20 -2869.637034946 -0.012727975 -2869.649762920468 -1.86635 2.14893 0.28258 22.33628 -21.53725 0.79903 12.76370 -12.46228 0.30142 0.89954 2.28644