Orca 5.0.2 RELEASE 1 2 3 4 5 5s2p1d 11s6p2d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 3s2p1d 5s3p2d1f 5s3p2d1f 5s3p2d1f 5s3p2d1f 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 H C C C C F C C H C O F F F C C C H H H H H C H O N H C C H C C H C H C H H C H H H 1 2 2 2 2 3 2 2 1 2 4 3 3 3 2 2 2 1 1 1 1 1 2 1 4 5 1 2 2 1 2 2 1 2 1 2 1 1 2 1 1 1 338.19171279999983 AuxInfo=1/0/N:17,16,36,28,34,29,32,8,7,2,39,31,10,3,5,15,23,4,6,12,13,14,26,25,11/E:(4,5)(6,7)(20,21,22)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,17.3,24.1/rA:42nHC3C3CC3FC3C3HC3OFFFCCCHHHHHC3HO1NHC3C3HC3C3HC3HC3HHCHHH/rB:s1;s2;s3;s3;s5;s5;s7;s8;s2s8;s10;s4;s4;s4;s11;s15;s16;s16;s16;s17;s17;s17;s15;s15;s23;s23;;s27;s28;s29;s29;s31;s32;s32;s34;s28s34;s36;s7;s26s31;s26;s39;s39;/rC:.6698,-1.4579,-1.5352;.6692,-1.4315,-.4543;1.856,-1.3095,.2484;3.1724,-1.1923,-.4639;1.8106,-1.2757,1.6368;2.9431,-1.1708,2.3346;.6127,-1.3427,2.3093;-.5757,-1.4583,1.6016;-1.5001,-1.4949,2.1604;-.5508,-1.5102,.2128;-1.6464,-1.6274,-.5734;4.0068,-2.1785,-.136;3.7864,-.0409,-.1663;3.0211,-1.2249,-1.7897;-2.923,-1.4103,.0012;-3.9567,-1.7105,-1.0783;-5.389,-1.593,-.5762;-3.7742,-2.725,-1.4398;-3.8012,-1.0446,-1.9313;-5.6424,-.5771,-.2775;-5.5648,-2.239,.2843;-6.0861,-1.8898,-1.3586;-3.0595,.0199,.5372;-3.094,-2.087,.8468;-3.6549,.2498,1.5688;-2.4909,.9607,-.2419;2.279,2.1952,.0399;1.383,2.7194,-.2632;.1431,2.2405,.1255;.0829,1.348,.7375;-1.0239,2.8924,-.2683;-.9216,4.0361,-1.0496;-1.8213,4.5493,-1.368;.3204,4.5248,-1.4316;.383,5.4162,-2.0419;1.4749,3.8648,-1.0428;2.4438,4.2373,-1.3476;.6027,-1.3033,3.3899;-2.3715,2.3521,.1332;-2.0121,.6706,-1.0792;-2.5153,2.4204,1.2128;-3.1661,2.9476,-.3261; Method DFT(GTOs) Exchange WB97X-D3 Correlation WB97X-D3 PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.195728 ScalDFX 0.000000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on Amount of maximum screened exact exchange 0.804272 Range separation parameter mu (erf(mu*r12)/r12) 0.250000 RI-approximation to the Coulomb term is turned on functions 1412 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 184 Dim 1013 ENuc 2310.1070955065 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 20 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-07 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 3.000e-11 Eh TCut 1.000e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-07 Eh 1-El. energy change 1.000e-04 Eh TolErr 1.000e-07 Smallest eigenvalue 6.202e-06 Time for diagonalization 0.396 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.277 sec Total time needed 0.681 sec 1 6 6 6 6 9 6 6 1 6 8 9 9 9 6 6 6 1 1 1 1 1 6 1 8 7 1 6 6 1 6 6 1 6 1 6 1 1 6 1 1 1 338.19171279999983 AuxInfo=1/0/N:17,16,36,28,34,29,32,8,7,2,39,31,10,3,5,15,23,4,6,12,13,14,26,25,11/E:(4,5)(6,7)(20,21,22)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,17.3,24.1/rA:42nHC3C3CC3FC3C3HC3OFFFCCCHHHHHC3HO1NHC3C3HC3C3HC3HC3HHCHHH/rB:s1;s2;s3;s3;s5;s5;s7;s8;s2s8;s10;s4;s4;s4;s11;s15;s16;s16;s16;s17;s17;s17;s15;s15;s23;s23;;s27;s28;s29;s29;s31;s32;s32;s34;s28s34;s36;s7;s26s31;s26;s39;s39;/rC:.6698,-1.4579,-1.5352;.6692,-1.4315,-.4543;1.856,-1.3095,.2484;3.1724,-1.1923,-.4639;1.8106,-1.2757,1.6368;2.9431,-1.1708,2.3346;.6127,-1.3427,2.3093;-.5757,-1.4583,1.6016;-1.5001,-1.4949,2.1604;-.5508,-1.5102,.2128;-1.6464,-1.6274,-.5734;4.0068,-2.1785,-.136;3.7864,-.0409,-.1663;3.0211,-1.2249,-1.7897;-2.923,-1.4102,.0012;-3.9567,-1.7105,-1.0783;-5.389,-1.593,-.5762;-3.7742,-2.725,-1.4398;-3.8012,-1.0446,-1.9313;-5.6424,-.5771,-.2775;-5.5648,-2.239,.2843;-6.0861,-1.8898,-1.3586;-3.0595,.0199,.5372;-3.094,-2.087,.8468;-3.6549,.2498,1.5688;-2.4909,.9607,-.2419;2.279,2.1952,.0399;1.383,2.7194,-.2632;.1431,2.2405,.1255;.0829,1.348,.7375;-1.0239,2.8924,-.2683;-.9216,4.0361,-1.0496;-1.8213,4.5493,-1.368;.3204,4.5248,-1.4316;.383,5.4162,-2.0419;1.4749,3.8648,-1.0428;2.4438,4.2373,-1.3476;.6027,-1.3033,3.3899;-2.3715,2.3521,.1332;-2.0121,.6706,-1.0792;-2.5153,2.4204,1.2128;-3.1661,2.9476,-.3261; 0 1 wb97x-d3 def2-TZVPP def2/J RIJCOSX DEFGRID2 scfconv7 smallprint printgap noloewdin NOSOSCF MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 338.19171279999983 AuxInfo=1/0/N:17,16,36,28,34,29,32,8,7,2,39,31,10,3,5,15,23,4,6,12,13,14,26,25,11/E:(4,5)(6,7)(20,21,22)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,17.3,24.1/rA:42nHC3C3CC3FC3C3HC3OFFFCCCHHHHHC3HO1NHC3C3HC3C3HC3HC3HHCHHH/rB:s1;s2;s3;s3;s5;s5;s7;s8;s2s8;s10;s4;s4;s4;s11;s15;s16;s16;s16;s17;s17;s17;s15;s15;s23;s23;;s27;s28;s29;s29;s31;s32;s32;s34;s28s34;s36;s7;s26s31;s26;s39;s39;/rC:.6698,-1.4579,-1.5352;.6692,-1.4315,-.4543;1.856,-1.3095,.2484;3.1724,-1.1923,-.4639;1.8106,-1.2757,1.6368;2.9431,-1.1708,2.3346;.6127,-1.3427,2.3093;-.5757,-1.4583,1.6016;-1.5001,-1.4949,2.1604;-.5508,-1.5102,.2128;-1.6464,-1.6274,-.5734;4.0068,-2.1785,-.136;3.7864,-.0409,-.1663;3.0211,-1.2249,-1.7897;-2.923,-1.4103,.0012;-3.9567,-1.7105,-1.0783;-5.389,-1.593,-.5762;-3.7742,-2.725,-1.4398;-3.8012,-1.0446,-1.9313;-5.6424,-.5771,-.2775;-5.5648,-2.239,.2843;-6.0861,-1.8898,-1.3586;-3.0595,.0199,.5372;-3.094,-2.087,.8468;-3.6549,.2498,1.5688;-2.4909,.9607,-.2419;2.279,2.1952,.0399;1.383,2.7194,-.2632;.1431,2.2405,.1255;.0829,1.348,.7375;-1.0239,2.8924,-.2683;-.9216,4.0361,-1.0496;-1.8213,4.5493,-1.368;.3204,4.5248,-1.4316;.383,5.4162,-2.0419;1.4749,3.8648,-1.0428;2.4438,4.2373,-1.3476;.6027,-1.3033,3.3899;-2.3715,2.3521,.1332;-2.0121,.6706,-1.0792;-2.5153,2.4204,1.2128;-3.1661,2.9476,-.3261; -1300.90576620 2310.10709551 -3611.01286171 -6375.20908700 2764.19622529 -2596.73585137 1295.83008517 2.00391693 92.000153977429 92.000153977429 184.000307954858 -118.328939876849 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 905 906 907 908 909 910 911 912 913 914 915 916 917 918 919 920 921 922 923 924 925 926 927 928 929 930 931 932 933 934 935 936 937 938 939 940 941 942 943 944 945 946 947 948 949 950 951 952 953 954 955 956 957 958 959 960 961 962 963 964 965 966 967 968 969 970 971 972 973 974 975 976 977 978 979 980 981 982 983 984 985 986 987 988 989 990 991 992 993 994 995 996 997 998 999 1000 1001 1002 1003 1004 1005 1006 1007 1008 1009 1010 1011 1012 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -675.5136 -675.4007 -675.3824 -675.1623 -524.8411 -522.6483 -393.4476 -286.7804 -282.6622 -282.6139 -282.0828 -281.8656 -280.9924 -280.9485 -280.6071 -280.5455 -280.5274 -280.2356 -280.1519 -279.9533 -279.9298 -279.8977 -279.8840 -279.8705 -279.6038 -39.3200 -37.1250 -36.7846 -36.7058 -33.1805 -31.8135 -28.8566 -27.6633 -26.8763 -25.6394 -25.1670 -24.4372 -24.1111 -23.7305 -22.8206 -22.6191 -21.9953 -20.9768 -20.4308 -20.0712 -19.7663 -19.3580 -19.2833 -19.2754 -19.2381 -19.0226 -18.1286 -17.7123 -17.5385 -17.1378 -16.8973 -16.3562 -16.0559 -15.8854 -15.7613 -15.7391 -15.4966 -15.4468 -15.3629 -15.0413 -14.8688 -14.8085 -14.6918 -14.5330 -14.4631 -14.3381 -14.2664 -14.1152 -13.9121 -13.9007 -13.7128 -13.3198 -13.2372 -12.9668 -12.9277 -12.5138 -12.4446 -12.3298 -12.1309 -11.9800 -11.8170 -10.3317 -10.0999 -9.9732 -9.5062 -9.2319 -8.9116 0.6259 1.4172 1.4380 1.5819 2.3506 2.9588 3.4156 3.5044 3.6022 3.7347 4.0420 4.1180 4.4176 4.5958 4.7115 4.8274 4.9863 5.1114 5.2485 5.3713 5.4894 5.6487 5.6743 5.9380 6.0097 6.1224 6.2473 6.3583 6.4891 6.5966 6.7030 6.8555 7.0147 7.0332 7.1207 7.3605 7.4245 7.5558 7.6609 7.8977 8.0285 8.2326 8.3091 8.5168 8.5934 8.6733 8.8199 8.9111 8.9790 9.0655 9.1258 9.3799 9.4032 9.5799 9.5996 9.8611 9.9577 10.0970 10.1048 10.2893 10.4245 10.6113 10.7369 10.9373 11.0020 11.0960 11.3113 11.3232 11.3891 11.4945 11.7181 11.9355 12.0440 12.1164 12.2971 12.4241 12.4445 12.6159 12.6409 12.7879 12.8510 12.9023 13.1415 13.1962 13.2196 13.4610 13.5778 13.6367 13.7688 13.8815 13.9089 14.0300 14.0981 14.2506 14.4030 14.4514 14.5554 14.7029 14.8400 14.9163 14.9757 15.1931 15.2835 15.3838 15.5121 15.5393 15.7242 15.7969 16.0165 16.1316 16.1854 16.3559 16.4006 16.6889 16.8835 17.0314 17.1642 17.2717 17.3807 17.5208 17.6850 17.8011 17.9721 18.2510 18.4194 18.4554 18.6325 18.7657 19.3159 19.3256 19.4779 19.6105 19.8447 19.9205 20.0135 20.2571 20.4393 20.4719 20.6973 20.7980 20.8971 20.9386 21.0247 21.1334 21.3213 21.4843 21.6567 21.8457 22.0124 22.0778 22.2340 22.5623 22.7620 22.9159 23.1205 23.1552 23.2283 23.4014 23.5299 23.6763 23.8795 24.1364 24.1932 24.2228 24.4127 24.5374 24.6876 24.8057 24.9068 24.9663 25.2122 25.4100 25.4615 25.6072 25.6553 26.0853 26.2254 26.2688 26.4388 26.5939 26.8687 27.0308 27.3188 27.4671 27.5952 27.7837 27.9357 27.9838 28.0715 28.1844 28.4351 28.5103 28.7756 28.8933 28.9876 29.1550 29.3280 29.4565 29.5245 29.7146 29.8082 29.8753 30.0380 30.1754 30.3664 30.3681 30.5626 30.6493 30.9040 31.2547 31.3018 31.7268 31.9258 31.9674 32.3195 32.4958 32.5376 32.6364 32.9200 32.9739 33.0357 33.2428 33.3498 33.5091 33.6561 34.0697 34.1961 34.4164 34.5730 34.6652 34.8147 34.9213 35.2357 35.3861 35.4515 35.6689 35.7383 35.9347 36.0245 36.2148 36.2685 36.5355 36.7561 36.8668 37.0807 37.2523 37.4249 37.4390 37.7214 37.8993 37.9404 38.1163 38.1660 38.4053 38.4778 38.6354 38.7863 39.0572 39.2829 39.4226 39.5218 39.6856 39.9038 40.0555 40.1688 40.2693 40.5391 40.7936 40.8842 41.0307 41.1159 41.2271 41.3564 41.4413 41.6917 41.8371 41.9839 42.1300 42.3132 42.5231 42.6665 42.6859 43.0457 43.2197 43.2754 43.6422 43.7363 43.9063 44.0505 44.3244 44.4547 44.6305 44.9938 45.0810 45.2182 45.7747 45.9044 46.0007 46.3712 46.4464 46.5433 46.6602 46.9111 46.9592 47.1301 47.2059 47.5309 47.8252 47.8673 47.9654 48.3383 48.6124 48.7454 48.9319 49.2175 49.3206 49.5672 49.7696 50.0255 50.2573 50.4989 50.7309 51.1464 51.3144 51.5810 51.8501 52.0718 52.6874 52.8162 52.9884 53.2755 53.3124 53.7145 53.8141 54.0912 54.2294 54.5475 55.0464 55.4157 55.5573 55.7667 55.8649 56.0825 56.4279 56.4953 56.5733 57.1431 57.4734 57.4820 57.5688 57.9952 58.1280 58.3534 58.6286 58.7559 59.0681 59.2904 59.3318 59.5563 59.8778 60.0860 60.5228 60.6991 60.8274 60.9727 61.1137 61.4223 61.7880 62.1785 62.6084 62.7380 62.8496 63.2981 63.7707 64.1016 64.4331 64.7138 64.8413 64.9972 65.1065 65.3585 65.4010 65.5146 65.9124 66.3963 66.5845 66.9304 67.1989 67.4215 67.5524 67.7661 67.7955 67.9087 68.0187 68.1841 68.5144 69.0109 69.5343 69.9414 70.4007 70.5470 70.6644 70.8219 70.9013 71.5850 71.7787 72.0671 72.1786 72.5295 72.9891 73.1688 73.2945 73.4052 73.7395 74.0804 74.2268 74.5990 74.7046 74.8739 75.1763 75.2392 75.4162 75.8241 76.1028 76.1858 76.3424 76.4515 76.9328 77.1344 77.5405 77.6748 77.8456 78.0107 78.1523 78.3780 78.4151 78.5349 78.8174 79.0314 79.0997 79.1258 79.1975 79.3780 79.4287 79.6338 79.8834 80.0797 80.1387 80.5315 80.6986 80.8368 80.9200 81.0653 81.4673 81.6716 81.7053 81.9457 81.9934 82.2494 82.3805 82.5005 82.6577 82.8328 82.9225 83.1581 83.2985 83.4191 83.5022 83.7549 83.9268 84.0248 84.2669 84.4428 84.6579 84.8087 84.8433 85.0227 85.1799 85.2552 85.3309 85.6602 85.7430 85.8258 86.0417 86.1243 86.2787 86.3845 86.5184 86.7800 86.8256 87.1067 87.1588 87.3885 87.6402 87.7449 87.8457 88.0083 88.2208 88.2528 88.4084 88.5332 88.5852 88.9361 88.9976 89.0903 89.1703 89.3427 89.4931 89.6199 89.7411 89.9513 90.0513 90.1929 90.3826 90.4675 90.6249 90.7144 90.8253 91.0871 91.1109 91.4626 91.5052 91.7456 91.8055 92.0691 92.1520 92.2868 92.5681 92.6876 92.8750 93.0002 93.1170 93.1677 93.5013 93.7238 93.8758 94.0194 94.1966 94.3418 94.4014 94.6232 94.7775 94.8652 95.0951 95.1219 95.3063 95.4338 95.4932 95.6576 95.8202 95.9020 96.1598 96.2768 96.2994 96.6208 96.7335 96.9308 96.9942 97.1584 97.4023 97.4621 97.5805 97.7469 97.8916 98.2051 98.3722 98.6793 98.7533 98.9115 99.0774 99.1640 99.3111 99.4460 99.9366 100.1507 100.2660 100.4930 100.6857 100.7457 100.9447 101.3618 101.7078 101.8655 102.1229 102.2342 102.4486 102.5845 102.8371 103.0293 103.1749 103.4118 103.5438 103.7366 104.0260 104.1823 104.2954 104.6448 104.8494 105.0784 105.2470 105.4797 105.5219 105.6014 105.6549 105.8621 105.9431 106.0843 106.2921 106.4888 106.5150 106.7738 106.8654 107.0782 107.1421 107.3283 107.4456 107.7062 107.9063 107.9837 108.3387 108.5955 108.7904 108.9711 109.2118 109.3795 109.4778 109.7498 110.0067 110.3542 110.5413 110.5697 110.7079 110.8761 111.1026 111.2262 111.4817 111.6541 111.7255 111.8680 112.0222 112.1018 112.2632 112.5599 112.7427 112.9978 113.0324 113.2080 113.5267 113.8778 114.0442 114.1312 114.1772 114.2414 114.3815 114.5137 114.9129 115.0367 115.2328 115.4993 115.5813 115.9306 115.9499 116.3534 116.5564 116.6714 116.7886 116.9836 117.3337 117.4409 117.6977 117.8079 118.0007 118.2036 118.3873 118.4219 118.4716 118.7779 119.0489 119.2246 119.3028 119.4500 119.5897 119.7170 119.8399 119.9221 120.2873 120.3092 120.4240 120.6793 120.7906 120.9927 121.3751 121.4934 121.7500 122.1048 122.3784 122.7375 122.8724 123.0248 123.7884 124.1328 124.3871 124.6143 124.8636 125.6102 125.8564 125.9844 126.2968 126.4378 126.6611 126.9055 127.0666 127.3167 127.9404 128.3939 128.5151 128.7740 129.1197 129.2689 129.4765 129.7121 130.0291 130.3440 130.6632 130.7548 131.1650 131.1734 131.2574 131.6531 131.9562 132.2269 132.4030 132.7592 133.1984 133.5204 133.8326 134.1148 134.4549 134.6143 134.7584 135.1971 135.4884 135.6532 135.8643 136.0232 136.0774 136.5792 137.0762 137.1215 137.5971 138.0070 138.1330 138.5647 138.7438 138.9155 139.3493 139.9225 140.0248 140.1622 141.0751 141.2567 141.8275 142.1402 142.4251 142.6994 143.2771 143.3521 143.9525 144.2340 144.6337 144.7921 145.0974 145.5406 145.7989 146.6251 146.9337 147.2704 147.6342 148.0336 148.2734 148.3877 148.5849 148.7814 148.8998 149.2076 149.4441 149.6013 149.9021 150.3976 150.5586 151.1032 151.2682 151.5436 151.7567 151.9919 152.2541 152.8668 153.2922 153.3612 153.3947 153.8919 154.2036 154.9836 155.2232 155.4713 155.9287 156.0197 156.3603 156.5560 157.3846 158.1006 158.1999 158.4533 158.7379 159.1549 159.2741 159.8215 160.5430 161.2294 161.8825 162.5833 163.8898 165.3238 166.4809 167.6313 168.3480 168.6758 170.4541 171.9410 172.1365 172.3507 173.2305 178.1705 178.7489 179.6293 181.2633 183.7330 185.0083 186.7594 187.4459 187.8828 188.5065 188.6463 188.8755 189.0009 189.0759 189.2558 189.2633 189.3556 189.5882 189.6514 189.7501 190.0904 190.3908 192.2833 192.4459 192.7752 193.1385 194.1761 194.6798 195.4037 196.0348 196.7029 196.8831 199.3787 199.9690 203.1530 203.3388 203.9782 204.2460 206.1727 206.6891 208.5865 209.3513 210.1492 212.4254 227.8263 228.5847 229.0685 229.7563 232.7701 233.4809 235.5150 236.5857 238.8550 240.9603 241.2256 241.7777 244.6932 246.3312 247.3170 247.9720 248.1266 248.7644 250.2277 252.2166 617.1844 619.0668 626.2209 631.1818 631.5402 632.7236 632.9737 634.0222 635.0086 636.0329 636.8249 637.3167 640.5118 641.9539 645.3376 646.4797 654.7368 659.4229 902.2891 1201.9124 1216.9224 1557.5751 1561.2338 1563.3095 1564.0042 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 37 38 39 40 41 H C C C C F C C H C O F F F C C C H H H H H C H O N H C C H C C H C H C H H C H H H 0.126863 -0.182185 -0.140985 0.543683 0.271796 -0.188763 -0.207410 -0.110552 0.122263 0.221703 -0.304305 -0.161355 -0.168255 -0.172667 0.116584 -0.111059 -0.252669 0.081545 0.071281 0.091619 0.082681 0.088728 0.213216 0.106146 -0.382259 -0.187829 0.135689 -0.122341 -0.144905 0.109406 -0.033896 -0.124047 0.109521 -0.122315 0.126180 -0.129454 0.128338 0.130088 0.019242 0.147937 0.116339 0.086404 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 H C C C C F C C H C O F F F C C C H H H H H C H O N H C C H C C H C H C H H C H H H 0.8731 6.1822 6.1410 5.4563 5.7282 9.1888 6.2074 6.1106 0.8777 5.7783 8.3043 9.1614 9.1683 9.1727 5.8834 6.1111 6.2527 0.9185 0.9287 0.9084 0.9173 0.9113 5.7868 0.8939 8.3823 7.1878 0.8643 6.1223 6.1449 0.8906 6.0339 6.1240 0.8905 6.1223 0.8738 6.1295 0.8717 0.8699 5.9808 0.8521 0.8837 0.9136 1.0000 6.0000 6.0000 6.0000 6.0000 9.0000 6.0000 6.0000 1.0000 6.0000 8.0000 9.0000 9.0000 9.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 6.0000 1.0000 8.0000 7.0000 1.0000 6.0000 6.0000 1.0000 6.0000 6.0000 1.0000 6.0000 1.0000 6.0000 1.0000 1.0000 6.0000 1.0000 1.0000 1.0000 0.1269 -0.1822 -0.1410 0.5437 0.2718 -0.1888 -0.2074 -0.1106 0.1223 0.2217 -0.3043 -0.1614 -0.1683 -0.1727 0.1166 -0.1111 -0.2527 0.0815 0.0713 0.0916 0.0827 0.0887 0.2132 0.1061 -0.3823 -0.1878 0.1357 -0.1223 -0.1449 0.1094 -0.0339 -0.1240 0.1095 -0.1223 0.1262 -0.1295 0.1283 0.1301 0.0192 0.1479 0.1163 0.0864 1.0333 3.9698 3.6768 4.4239 4.0442 1.1115 3.9862 3.8185 1.0318 3.9119 2.0848 1.1466 1.1254 1.1316 3.8265 3.9257 3.9451 1.0163 1.0152 1.0097 1.0057 1.0022 4.1220 1.0068 2.1362 3.1337 1.0092 3.9351 3.9279 1.0206 3.7418 3.9644 1.0124 3.9708 1.0002 3.9798 1.0004 1.0089 3.8122 1.0382 1.0183 1.0043 1.0333 3.9698 3.6768 4.4239 4.0442 1.1115 3.9862 3.8185 1.0318 3.9119 2.0848 1.1466 1.1254 1.1316 3.8265 3.9257 3.9451 1.0163 1.0152 1.0097 1.0057 1.0022 4.1220 1.0068 2.1362 3.1337 1.0092 3.9351 3.9279 1.0206 3.7418 3.9644 1.0124 3.9708 1.0002 3.9798 1.0004 1.0089 3.8122 1.0382 1.0183 1.0043 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.9611 1.3786 1.4098 0.9951 1.3495 1.1516 1.1172 1.1248 1.0662 1.4835 1.3750 0.9749 0.9691 1.3274 1.0642 0.9066 0.9785 0.8715 1.0264 0.9367 1.0028 0.9805 0.9844 0.9902 0.9918 2.0055 1.2290 0.8739 0.9681 0.9642 1.4437 1.4313 0.9703 1.3692 1.4026 0.9236 0.9679 1.4519 0.9764 1.4389 0.9738 1.0102 0.9875 0 1 1 2 1 9 2 3 2 4 3 11 3 12 3 13 4 5 4 6 6 7 6 37 7 8 7 9 9 10 10 14 14 15 14 22 14 23 15 16 15 17 15 18 16 19 16 20 16 21 22 24 22 25 25 38 25 39 26 27 27 28 27 35 28 29 28 30 30 31 30 38 31 32 31 33 33 34 33 35 35 36 38 40 38 41 -0.022870166 -1300.928636368307 -43.23532 42.32557 -0.90975 12.19395 -12.08991 0.10404 -4.52117 3.78299 -0.73818 1.17617 2.98959