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:-.3324,-1.0285,1.2989;.1207,-1.2796,.351;1.5054,-1.1963,.224;2.3571,-.7308,1.3668;2.0921,-1.5242,-.9844;3.4225,-1.4427,-1.1173;1.3364,-1.9304,-2.0656;-.0367,-1.9995,-1.9405;-.6401,-2.3065,-2.785;-.653,-1.6669,-.7363;-2.0063,-1.7381,-.731;1.6266,-.4043,2.4351;3.0782,.3505,1.0433;3.2293,-1.6664,1.7622;-2.7305,-1.2416,.3802;-4.2003,-1.5737,.1533;-4.4751,-3.0678,.079;-4.5499,-1.0794,-.7562;-4.7629,-1.1383,.9819;-4.1321,-3.5814,.9781;-3.9919,-3.5327,-.7799;-5.5459,-3.2474,-.0153;-2.553,.2689,.5542;-2.3952,-1.7222,1.3061;-2.5129,.7599,1.677;-2.5145,.9865,-.5733;2.266,1.6896,-1.4452;1.5051,2.3679,-1.0809;.1789,1.9552,-1.0545;-.0681,.9621,-1.4063;-.8188,2.8055,-.5891;-.4635,4.0818,-.1595;-1.2294,4.7577,.2032;.859,4.5,-.1947;1.1168,5.4959,.1414;1.8507,3.6415,-.6528;2.8842,3.9625,-.6728;1.8182,-2.185,-3.0003;-2.2773,2.4105,-.5963;-2.5178,.5001,-1.4574;-2.7944,2.876,.243;-2.7501,2.8039,-1.4975; 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 2357.7631764502 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 5.996e-06 Time for diagonalization 0.637 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.408 sec Total time needed 1.057 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:-.3324,-1.0285,1.2989;.1207,-1.2796,.351;1.5054,-1.1963,.224;2.3571,-.7308,1.3668;2.0921,-1.5242,-.9844;3.4225,-1.4427,-1.1173;1.3364,-1.9304,-2.0656;-.0367,-1.9995,-1.9405;-.6401,-2.3065,-2.785;-.653,-1.6669,-.7363;-2.0063,-1.7381,-.731;1.6266,-.4043,2.4351;3.0782,.3505,1.0433;3.2293,-1.6664,1.7622;-2.7305,-1.2416,.3802;-4.2003,-1.5738,.1533;-4.4751,-3.0678,.079;-4.5499,-1.0794,-.7562;-4.7629,-1.1383,.9819;-4.1321,-3.5814,.9781;-3.9919,-3.5327,-.7799;-5.5459,-3.2474,-.0153;-2.553,.2689,.5542;-2.3952,-1.7222,1.3061;-2.5129,.7599,1.677;-2.5145,.9865,-.5733;2.266,1.6896,-1.4452;1.5051,2.3679,-1.0809;.1789,1.9552,-1.0545;-.0681,.9621,-1.4063;-.8188,2.8055,-.5891;-.4635,4.0818,-.1594;-1.2294,4.7577,.2032;.859,4.5,-.1947;1.1168,5.4959,.1414;1.8507,3.6415,-.6528;2.8842,3.9625,-.6728;1.8182,-2.185,-3.0003;-2.2773,2.4105,-.5963;-2.5178,.5001,-1.4574;-2.7944,2.876,.243;-2.7501,2.8039,-1.4975; 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 cpcm smd true smdsolvent "WATER" 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:-.3324,-1.0285,1.2989;.1207,-1.2796,.351;1.5054,-1.1963,.224;2.3571,-.7308,1.3668;2.0921,-1.5242,-.9844;3.4225,-1.4427,-1.1173;1.3364,-1.9304,-2.0656;-.0367,-1.9995,-1.9405;-.6401,-2.3065,-2.785;-.653,-1.6669,-.7363;-2.0063,-1.7381,-.731;1.6266,-.4043,2.4351;3.0782,.3505,1.0433;3.2293,-1.6664,1.7622;-2.7305,-1.2416,.3802;-4.2003,-1.5737,.1533;-4.4751,-3.0678,.079;-4.5499,-1.0794,-.7562;-4.7629,-1.1383,.9819;-4.1321,-3.5814,.9781;-3.9919,-3.5327,-.7799;-5.5459,-3.2474,-.0153;-2.553,.2689,.5542;-2.3952,-1.7222,1.3061;-2.5129,.7599,1.677;-2.5145,.9865,-.5733;2.266,1.6896,-1.4452;1.5051,2.3679,-1.0809;.1789,1.9552,-1.0545;-.0681,.9621,-1.4063;-.8188,2.8055,-.5891;-.4635,4.0818,-.1595;-1.2294,4.7577,.2032;.859,4.5,-.1947;1.1168,5.4959,.1414;1.8507,3.6415,-.6528;2.8842,3.9625,-.6728;1.8182,-2.185,-3.0003;-2.2773,2.4105,-.5963;-2.5178,.5001,-1.4574;-2.7944,2.876,.243;-2.7501,2.8039,-1.4975; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM H C F O N 1.2000 1.8500 1.7300 1.5200 1.8900 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! ( 0.0s) GEPOL surface points 2475 GEPOL Volume 2259.9822 GEPOL Surface-area 1282.2522 Calculating surface distance matrix done! ( 0.2s) Performing Cholesky decomposition & store done! ( 0.7s) Overall time for CPCM initialization 0.9s -1300.91956941 2357.76317645 -3658.68274586 -6471.51192760 2812.82918174 -0.03975846 -2596.69540247 1295.77583306 2.00396962 92.000149222651 92.000149222651 184.000298445302 -118.326844281404 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 -675.5566 -675.4659 -675.4551 -675.1285 -524.5709 -522.7903 -393.3028 -286.7915 -282.7112 -282.4040 -281.7953 -281.5360 -280.7748 -280.6474 -280.3380 -280.1957 -280.1531 -280.0095 -279.6756 -279.6637 -279.6617 -279.6337 -279.6116 -279.6063 -279.1454 -39.3611 -37.0566 -36.8210 -36.7456 -32.8849 -31.8251 -28.6974 -27.4087 -26.6381 -25.3957 -24.8099 -24.1737 -23.7427 -23.4634 -22.8117 -22.4401 -21.7157 -20.7781 -20.3459 -19.6635 -19.4925 -19.3326 -19.3069 -19.0471 -18.9786 -18.6843 -18.0039 -17.4778 -17.2523 -17.0359 -16.7380 -16.3009 -15.9489 -15.8058 -15.7402 -15.4414 -15.1996 -15.1562 -14.8772 -14.8039 -14.7528 -14.6862 -14.5785 -14.5438 -14.3240 -14.2046 -14.0265 -13.9412 -13.9082 -13.6236 -13.6138 -13.3738 -12.9644 -12.6351 -12.4700 -12.3035 -12.1555 -11.9097 -11.8874 -11.6979 -11.4808 -10.1473 -10.0204 -9.8958 -9.2943 -9.1050 -8.7062 0.8547 1.6600 1.7187 1.8249 2.4336 3.3671 3.7458 3.8099 4.0937 4.1440 4.3321 4.6147 4.7430 4.9220 5.0962 5.2444 5.3567 5.5251 5.5934 5.6397 5.7059 5.7589 5.9218 6.0360 6.1955 6.3108 6.4507 6.6021 6.7258 7.0096 7.1694 7.2142 7.3325 7.4313 7.5795 7.6497 7.7456 7.8768 8.1059 8.1349 8.2353 8.3485 8.3972 8.6706 8.7171 8.8642 8.9216 9.0377 9.1452 9.2378 9.2645 9.4420 9.5711 9.8489 9.8757 10.0778 10.1748 10.3081 10.5043 10.5819 10.7605 10.8410 10.9640 11.0813 11.2964 11.4078 11.5429 11.6008 11.7280 11.8090 12.0703 12.1836 12.2603 12.3422 12.4014 12.4887 12.6955 12.7935 12.8441 12.9209 13.0293 13.1907 13.4264 13.5529 13.6860 13.8237 13.8407 13.9940 14.1111 14.1939 14.3067 14.3641 14.4826 14.4999 14.6688 14.7732 14.8912 14.9564 15.0645 15.0917 15.3206 15.4367 15.5013 15.6502 15.7633 15.9810 16.0601 16.0771 16.2421 16.3331 16.4660 16.5039 16.6847 16.8594 16.9516 17.0811 17.2710 17.4063 17.7099 17.8963 18.0091 18.1871 18.2393 18.3696 18.5136 18.6810 18.7983 18.9254 19.1678 19.2275 19.4609 19.7925 19.8874 20.0702 20.3257 20.5599 20.6256 20.7085 20.7182 20.9277 21.1236 21.2330 21.4235 21.5295 21.6340 21.8439 21.8992 22.2029 22.2927 22.3955 22.6494 22.6865 22.8516 23.0607 23.1762 23.2756 23.4764 23.7022 23.7996 23.8540 24.1664 24.2458 24.3476 24.5372 24.6379 24.8528 24.9253 25.0757 25.2735 25.3601 25.5851 25.7275 25.8116 25.9451 26.0364 26.1937 26.4933 26.5248 26.7277 26.7580 27.1258 27.4435 27.5114 27.7074 27.8999 28.0661 28.3029 28.4095 28.5406 28.6922 28.7845 29.0188 29.1167 29.2998 29.3944 29.5008 29.5913 29.6241 29.7140 29.8200 30.2122 30.3059 30.3749 30.4802 30.8524 30.9244 31.0889 31.3247 31.4588 31.6987 31.7630 31.8669 32.1987 32.2835 32.4523 32.5864 32.7206 32.9428 33.0196 33.1488 33.3657 33.5314 33.6828 33.8264 34.0938 34.2845 34.4557 34.6761 34.8347 35.0384 35.1332 35.2476 35.5167 35.7697 35.8323 35.8739 36.1505 36.3012 36.4864 36.7621 36.8241 37.0982 37.1036 37.3429 37.4209 37.6503 37.7560 37.9299 38.0197 38.1073 38.3665 38.4533 38.8071 38.9284 38.9883 39.2746 39.5203 39.6092 39.7510 39.8432 40.1078 40.2664 40.3328 40.7027 40.7596 40.9802 41.0581 41.1815 41.3386 41.5399 41.6070 41.7892 42.0345 42.1015 42.2096 42.2716 42.4044 42.6711 42.7450 42.9469 43.1940 43.3224 43.4794 43.6698 43.7543 43.9627 44.0461 44.4504 44.5555 44.6205 44.9217 45.0499 45.1617 45.5704 45.8106 45.9531 46.1801 46.3713 46.3827 46.7672 46.8852 46.9541 47.1646 47.2568 47.5604 47.7421 47.9158 48.0456 48.2931 48.3991 48.6635 48.7660 48.9504 49.2951 49.4548 49.7282 49.9350 50.1533 50.4211 50.6331 50.9455 50.9888 51.1905 51.5478 51.7538 51.9870 52.4628 52.9103 53.0456 53.4497 53.5857 53.8764 53.9505 54.1773 54.4070 54.6034 54.8774 55.2205 55.3862 55.5903 55.6137 55.9921 56.3872 56.7438 56.7979 56.9457 57.2693 57.5512 57.6617 57.8110 58.1092 58.3998 58.7082 58.8274 59.1737 59.3660 59.4418 59.8393 60.1225 60.2558 60.5207 60.7008 60.7951 61.0203 61.3240 61.6325 62.0456 62.2025 62.7131 62.8483 63.1146 63.5896 63.6423 63.8376 64.2041 64.5021 64.7850 64.9280 65.0745 65.2166 65.4048 65.5408 65.7233 66.3003 66.5223 67.0166 67.2157 67.3119 67.5658 67.7794 67.9624 68.0273 68.2056 68.3586 68.9193 69.1404 69.5598 69.6142 69.7849 70.4283 70.8066 71.0218 71.2301 71.6690 71.7743 71.9638 72.0926 72.3677 72.5737 72.6587 73.1748 73.4827 73.8432 73.9738 74.1601 74.4711 74.6143 74.7733 75.1002 75.4423 75.6460 75.7188 76.0979 76.3796 76.4375 76.5361 76.8013 76.9449 77.4543 77.4985 77.7571 77.8824 78.0607 78.2981 78.5214 78.5654 78.8174 78.9986 79.1742 79.2770 79.4350 79.5030 79.7294 79.8190 80.0960 80.2518 80.4210 80.6690 80.7190 80.9893 81.1172 81.4772 81.6265 81.6806 81.9634 82.1545 82.2364 82.4545 82.6253 82.6676 82.7307 82.8889 83.0515 83.2291 83.5689 83.6979 83.8072 84.0602 84.1484 84.5047 84.7039 84.7570 84.8117 85.0717 85.1476 85.3350 85.4229 85.5491 85.7020 85.7599 85.9386 86.0016 86.1364 86.3527 86.4909 86.6576 86.8873 87.0494 87.0876 87.1819 87.3705 87.5468 87.6170 87.6937 87.9196 88.0535 88.1779 88.2614 88.3591 88.6136 88.7372 88.9029 89.0782 89.2591 89.3383 89.4550 89.6122 89.7733 89.8214 89.9413 90.0243 90.1832 90.3098 90.6991 90.7978 91.1226 91.2124 91.3037 91.4712 91.5361 91.7278 91.8381 91.9717 92.1840 92.3263 92.4211 92.4658 92.8580 93.0368 93.0750 93.3490 93.4838 93.5118 93.7230 94.0687 94.0931 94.1674 94.4524 94.6830 94.7076 94.8220 95.1060 95.3019 95.3353 95.4193 95.6571 95.7418 95.8857 96.1256 96.2342 96.3450 96.6352 96.7879 96.9955 97.0518 97.2064 97.3265 97.4815 97.5677 97.6315 97.7990 98.1311 98.2617 98.4907 98.7022 98.7981 98.9041 99.0505 99.2723 99.4189 99.5651 99.8818 99.8909 100.1451 100.1803 100.4355 100.7401 101.0500 101.2547 101.5188 101.7396 101.8438 102.0953 102.2319 102.3794 102.5522 103.0050 103.2463 103.4747 103.4808 103.6271 103.8552 103.8971 104.3050 104.5759 104.7269 104.9399 105.0670 105.2943 105.4138 105.5228 105.6427 105.8036 105.9743 106.2831 106.3795 106.3898 106.6248 106.8440 106.9785 107.1888 107.4387 107.4590 107.5335 107.8733 107.9905 108.0425 108.2362 108.4327 108.6044 108.8437 109.0530 109.4825 109.7369 109.9730 110.2588 110.3132 110.4249 110.6549 110.8028 110.9702 110.9917 111.1690 111.3996 111.4775 111.6254 111.7332 111.9932 112.1055 112.2460 112.4001 112.4918 112.5662 112.9533 113.3092 113.5446 113.6479 113.7729 114.0234 114.2622 114.3622 114.5036 114.8019 114.8859 114.9640 115.1767 115.2322 115.6275 115.9045 116.1212 116.2018 116.2896 116.6596 116.7773 116.8358 117.0124 117.1123 117.2675 117.7911 117.8375 118.2367 118.3663 118.4871 118.7379 118.8512 118.9802 119.1858 119.2839 119.4489 119.5414 119.7250 119.8931 120.1580 120.3383 120.4129 120.6316 120.6928 120.9294 121.0447 121.1681 121.4093 121.6775 121.9374 122.4121 122.7387 122.8476 123.1938 123.5718 123.9571 124.1590 124.2064 124.5261 124.7524 124.8659 125.5621 125.9625 126.1564 126.2539 126.8747 127.2019 127.3331 127.3855 127.7314 128.1691 128.4021 128.9407 129.3054 129.5243 129.6139 130.2241 130.4605 130.6132 130.9130 131.0192 131.4134 131.6177 131.7135 131.8439 132.0907 132.4253 132.7033 132.8092 133.0511 133.2933 133.6301 133.8616 134.4490 134.5387 134.9975 135.2460 135.3179 135.6387 135.9735 136.3300 136.4535 136.4930 137.1197 137.4562 137.9504 138.1315 138.5840 138.7301 138.9929 139.3364 139.6473 139.8338 140.1819 140.7970 141.2134 141.4125 141.6782 142.2190 142.4987 142.6710 142.9716 143.7015 143.9357 144.3645 144.4429 144.7212 145.2043 145.2327 146.1166 146.4393 146.8731 147.0023 147.3798 147.5146 147.6203 148.1025 148.2953 148.7074 148.9866 149.2673 149.4958 149.8862 150.1005 150.2506 150.3240 150.8514 151.4433 151.7283 151.9200 152.2061 152.8419 153.0800 153.2343 153.3061 153.4588 153.7044 154.3701 154.9185 154.9935 155.2669 155.7871 156.0325 156.1208 156.5795 157.2438 157.7622 158.0345 158.1643 158.7956 159.1482 159.3001 159.6478 159.7552 160.5786 161.0487 162.2691 162.4167 164.3597 165.3349 166.7942 167.5754 168.1828 168.6721 170.3583 172.1114 172.4234 172.9152 173.7357 177.7988 177.9950 179.8696 180.6024 183.4452 184.8566 187.0155 187.3988 188.2083 188.4737 188.5800 188.8101 188.9202 188.9780 189.1720 189.2462 189.2687 189.3818 189.5475 189.7462 189.8220 190.8734 192.2075 192.4232 192.7051 193.1325 194.2573 194.6313 195.4472 195.8607 196.0169 196.7951 199.0708 199.7699 202.9396 203.2512 204.0718 204.8103 206.0060 206.2731 208.7317 209.1995 210.0136 212.1739 227.8660 228.6105 228.9811 229.7343 232.7869 233.5296 235.6624 236.6050 238.7014 240.9121 241.1098 241.6337 244.5717 246.2952 247.3741 247.7277 248.1086 248.6543 250.2222 252.2307 617.6175 620.3561 625.8861 631.0959 631.8232 632.9448 633.3601 634.4567 635.2068 636.0231 637.0760 637.7153 640.7501 642.2978 645.6001 646.4367 654.9171 659.5169 902.8345 1201.1899 1217.3824 1557.4197 1561.3245 1563.5463 1564.5528 -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 0.125302 -0.089851 -0.153381 0.539284 0.229531 -0.216151 -0.147519 -0.209532 0.146397 0.257137 -0.341944 -0.177481 -0.176199 -0.178759 0.168195 -0.113337 -0.279392 0.086049 0.087495 0.084266 0.083302 0.095456 0.285612 0.117158 -0.549698 -0.175093 0.160130 -0.190017 -0.176643 0.169289 0.037062 -0.197770 0.141926 -0.152818 0.159242 -0.165858 0.159566 0.154401 -0.013520 0.186851 0.108801 0.122510 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 0.8747 6.0899 6.1534 5.4607 5.7705 9.2162 6.1475 6.2095 0.8536 5.7429 8.3419 9.1775 9.1762 9.1788 5.8318 6.1133 6.2794 0.9140 0.9125 0.9157 0.9167 0.9045 5.7144 0.8828 8.5497 7.1751 0.8399 6.1900 6.1766 0.8307 5.9629 6.1978 0.8581 6.1528 0.8408 6.1659 0.8404 0.8456 6.0135 0.8131 0.8912 0.8775 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 0.1253 -0.0899 -0.1534 0.5393 0.2295 -0.2162 -0.1475 -0.2095 0.1464 0.2571 -0.3419 -0.1775 -0.1762 -0.1788 0.1682 -0.1133 -0.2794 0.0860 0.0875 0.0843 0.0833 0.0955 0.2856 0.1172 -0.5497 -0.1751 0.1601 -0.1900 -0.1766 0.1693 0.0371 -0.1978 0.1419 -0.1528 0.1592 -0.1659 0.1596 0.1544 -0.0135 0.1869 0.1088 0.1225 1.0526 3.7499 3.6275 4.4264 4.0033 1.0722 3.9003 3.9873 1.0072 3.8059 2.0506 1.1252 1.1140 1.1196 3.7382 3.8867 3.9479 1.0143 1.0160 1.0006 1.0094 1.0041 4.0979 1.0113 1.9521 3.2175 0.9913 3.8800 3.8652 0.9772 3.6283 3.9571 1.0008 3.8843 0.9891 3.9030 0.9905 0.9947 3.8198 1.0059 1.0187 0.9938 1.0526 3.7499 3.6275 4.4264 4.0033 1.0722 3.9003 3.9873 1.0072 3.8059 2.0506 1.1252 1.1140 1.1196 3.7382 3.8867 3.9479 1.0143 1.0160 1.0006 1.0094 1.0041 4.0979 1.0113 1.9521 3.2175 0.9913 3.8800 3.8652 0.9772 3.6283 3.9571 1.0008 3.8843 0.9891 3.9030 0.9905 0.9947 3.8198 1.0059 1.0187 0.9938 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.9632 1.2791 1.3457 0.9852 1.3887 1.1295 1.1247 1.1375 1.0314 1.4317 1.4282 0.9845 0.9901 1.3513 1.0194 0.8725 0.9438 0.9087 1.0076 0.9387 0.9914 0.9919 0.9926 0.9960 0.9983 1.8250 1.3091 0.9102 0.9541 0.9903 1.3980 1.4131 0.9557 1.3540 1.3916 0.9038 0.9935 1.4377 0.9847 1.4013 0.9826 1.0254 0.9667 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 -0.023708605 -1300.943278020119 -36.64017 34.81976 -1.82041 5.56015 -6.10735 -0.54720 -11.70488 9.03733 -2.66755 3.27554 8.32577