Orca 5.0.2 RELEASE 1 2 3 4 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s3p2d1f 5s3p2d1f 5s3p2d1f 3s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O O O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 1 1 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 296.1928999999998 AuxInfo=1/0/N:23,15,16,10,11,22,21,12,20,17,14,8,18,9,13,19,7,6,5,3,2,4,1/E:(2,3)(4,5)/CRV:1.2,6.2,8.3,11.3,13.3,15.3,16.3,20.1,21.1,22.1/rA:45nOO1O1O1NNCCCCCC3C3C3CCCC3C3CCC2C2HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7s8;s7;s7;s8;s1s2s9;s12;s14;s14;s1s5;s3s5;s4s5s6;s6s18;s6;s21;s22;s8;s9;s10;s10;s10;s11;s11;s11;s12;s15;s15;s15;s16;s16;s16;s17;s17;s20;s20;s21;s21;s23;/rC:.0455,.7204,1.1573;.1944,2.2874,-.4272;3.209,2.5443,-.0676;2.0247,-1.6962,1.1198;2.3723,.5636,.7653;3.6386,-.9027,-.3171;-2.1226,-.4923,-.6709;-2.7572,.212,.4903;-1.7468,.9506,-.3674;-2.9162,-.7006,-1.9381;-1.1653,-1.6245,-.3884;-4.1618,.6723,.4693;-.4229,1.3894,.0983;-5.1072,.3702,1.3648;-6.4946,.9226,1.2301;-4.9028,-.5167,2.5542;1.3416,1.0342,1.643;3.1629,1.3397,-.0485;2.6197,-.7971,.5673;3.9609,.3833,-.8899;3.8462,-2.127,-1.0591;2.8122,-2.3382,-2.0708;1.9367,-2.4944,-2.8786;-2.3838,-.1111,1.4556;-2.168,1.6672,-1.064;-3.547,.1505,-2.1912;-2.2464,-.8767,-2.7819;-3.5609,-1.5765,-1.8408;-1.6943,-2.5735,-.4966;-.3342,-1.633,-1.0976;-.7577,-1.602,.6186;-4.4396,1.3178,-.3592;-7.2321,.1192,1.1577;-6.7677,1.5114,2.1098;-6.6014,1.5596,.3525;-5.1222,.0216,3.4797;-5.596,-1.361,2.52;-3.8963,-.9223,2.6341;1.4705,2.104,1.7979;1.4146,.5296,2.6021;3.64,.4652,-1.9333;5.0272,.6054,-.838;3.873,-2.9699,-.3685;4.8297,-2.0811,-1.5267;1.1719,-2.6381,-3.6091; 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 1369 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 170 Dim 1021 ENuc 1989.7684567505 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 1.454e-05 Time for diagonalization 0.424 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.488 sec Total time needed 0.925 sec 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 296.1928999999998 AuxInfo=1/0/N:23,15,16,10,11,22,21,12,20,17,14,8,18,9,13,19,7,6,5,3,2,4,1/E:(2,3)(4,5)/CRV:1.2,6.2,8.3,11.3,13.3,15.3,16.3,20.1,21.1,22.1/rA:45nOO1O1O1NNCCCCCC3C3C3CCCC3C3CCC2C2HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7s8;s7;s7;s8;s1s2s9;s12;s14;s14;s1s5;s3s5;s4s5s6;s6s18;s6;s21;s22;s8;s9;s10;s10;s10;s11;s11;s11;s12;s15;s15;s15;s16;s16;s16;s17;s17;s20;s20;s21;s21;s23;/rC:.0455,.7204,1.1573;.1944,2.2874,-.4272;3.209,2.5443,-.0676;2.0247,-1.6962,1.1198;2.3723,.5636,.7653;3.6386,-.9027,-.3171;-2.1226,-.4923,-.6709;-2.7572,.212,.4903;-1.7468,.9506,-.3674;-2.9162,-.7006,-1.9381;-1.1653,-1.6245,-.3884;-4.1618,.6723,.4693;-.4229,1.3894,.0983;-5.1072,.3702,1.3648;-6.4946,.9226,1.2301;-4.9028,-.5167,2.5542;1.3416,1.0342,1.643;3.1629,1.3397,-.0485;2.6197,-.7971,.5673;3.9609,.3833,-.8899;3.8462,-2.127,-1.0591;2.8122,-2.3382,-2.0708;1.9367,-2.4944,-2.8786;-2.3838,-.1111,1.4556;-2.168,1.6673,-1.064;-3.547,.1505,-2.1912;-2.2465,-.8767,-2.7819;-3.5609,-1.5765,-1.8408;-1.6943,-2.5735,-.4966;-.3342,-1.633,-1.0976;-.7577,-1.602,.6186;-4.4396,1.3178,-.3592;-7.2321,.1192,1.1577;-6.7677,1.5114,2.1098;-6.6014,1.5596,.3525;-5.1222,.0216,3.4797;-5.596,-1.361,2.52;-3.8963,-.9223,2.6341;1.4705,2.104,1.7979;1.4146,.5296,2.6021;3.64,.4652,-1.9334;5.0272,.6054,-.838;3.873,-2.9699,-.3685;4.8297,-2.0811,-1.5267;1.1719,-2.6381,-3.6091; 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" 296.1928999999998 AuxInfo=1/0/N:23,15,16,10,11,22,21,12,20,17,14,8,18,9,13,19,7,6,5,3,2,4,1/E:(2,3)(4,5)/CRV:1.2,6.2,8.3,11.3,13.3,15.3,16.3,20.1,21.1,22.1/rA:45nOO1O1O1NNCCCCCC3C3C3CCCC3C3CCC2C2HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7s8;s7;s7;s8;s1s2s9;s12;s14;s14;s1s5;s3s5;s4s5s6;s6s18;s6;s21;s22;s8;s9;s10;s10;s10;s11;s11;s11;s12;s15;s15;s15;s16;s16;s16;s17;s17;s20;s20;s21;s21;s23;/rC:.0455,.7204,1.1573;.1944,2.2874,-.4272;3.209,2.5443,-.0676;2.0247,-1.6962,1.1198;2.3723,.5636,.7653;3.6386,-.9027,-.3171;-2.1226,-.4923,-.6709;-2.7572,.212,.4903;-1.7468,.9506,-.3674;-2.9162,-.7006,-1.9381;-1.1653,-1.6245,-.3884;-4.1618,.6723,.4693;-.4229,1.3894,.0983;-5.1072,.3702,1.3648;-6.4946,.9226,1.2301;-4.9028,-.5167,2.5542;1.3416,1.0342,1.643;3.1629,1.3397,-.0485;2.6197,-.7971,.5673;3.9609,.3833,-.8899;3.8462,-2.127,-1.0591;2.8122,-2.3382,-2.0708;1.9367,-2.4944,-2.8786;-2.3838,-.1111,1.4556;-2.168,1.6672,-1.064;-3.547,.1505,-2.1912;-2.2464,-.8767,-2.7819;-3.5609,-1.5765,-1.8408;-1.6943,-2.5735,-.4966;-.3342,-1.633,-1.0976;-.7577,-1.602,.6186;-4.4396,1.3178,-.3592;-7.2321,.1192,1.1577;-6.7677,1.5114,2.1098;-6.6014,1.5596,.3525;-5.1222,.0216,3.4797;-5.596,-1.361,2.52;-3.8963,-.9223,2.6341;1.4705,2.104,1.7979;1.4146,.5296,2.6021;3.64,.4652,-1.9333;5.0272,.6054,-.838;3.873,-2.9699,-.3685;4.8297,-2.0811,-1.5267;1.1719,-2.6381,-3.6091; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O N C H 1.5200 1.8900 1.8500 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 2718 GEPOL Volume 2173.7289 GEPOL Surface-area 1307.6312 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.6s) Overall time for CPCM initialization 0.7s -1071.53926691 1989.76845675 -3061.30772366 -5412.35445956 2351.04673590 -0.05523481 -2138.40160841 1066.86234149 2.00438381 84.999727870723 84.999727870723 169.999455741445 -102.624630648975 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 1013 1014 1015 1016 1017 1018 1019 1020 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -524.9599 -523.4201 -523.2055 -523.2050 -394.2751 -393.8391 -283.8296 -283.5597 -283.4225 -282.4976 -281.4400 -281.0881 -280.3273 -280.0570 -280.0175 -279.9394 -279.7547 -279.7384 -279.2928 -279.1613 -279.1470 -279.1277 -279.1257 -34.0065 -33.1444 -32.3373 -31.3287 -30.4160 -28.9674 -27.3951 -25.2042 -25.1184 -23.9078 -23.4429 -23.0918 -22.5599 -21.9922 -21.8057 -21.7259 -20.6557 -20.4530 -19.6162 -18.4393 -18.1014 -17.7312 -17.5692 -17.3090 -16.8757 -16.4486 -16.3219 -16.2646 -15.9391 -15.6866 -15.5618 -15.3381 -15.0982 -15.0631 -14.8137 -14.5484 -14.4893 -14.3639 -14.2195 -14.1609 -13.7360 -13.6031 -13.4386 -13.1202 -12.8498 -12.7958 -12.7879 -12.5214 -12.3296 -12.0026 -11.8145 -11.4849 -11.1889 -11.1172 -10.8877 -10.7710 -10.5773 -10.3773 -10.3165 -10.0506 -9.8179 -8.4315 1.5769 1.9100 2.5625 2.7457 2.9206 3.0360 3.2978 3.5471 3.8656 4.0403 4.1567 4.2988 4.4993 4.6085 4.7606 4.8980 4.9480 5.1325 5.1485 5.2713 5.3674 5.5421 5.6458 5.6534 5.8990 6.0244 6.1077 6.1242 6.3028 6.3269 6.5547 6.5886 6.7300 6.7992 6.8614 6.9167 7.1621 7.2192 7.3278 7.5339 7.6695 7.7760 7.8311 7.9674 8.0749 8.2035 8.2649 8.3531 8.4316 8.6552 8.9058 9.0470 9.1554 9.2106 9.4732 9.6492 9.7659 9.9680 10.0118 10.1371 10.3328 10.3368 10.5128 10.6643 10.8399 11.0112 11.0454 11.0743 11.2304 11.2874 11.3676 11.4488 11.6783 11.8614 12.0689 12.1140 12.3223 12.4282 12.4697 12.7028 12.7757 12.8368 12.9567 13.1015 13.1636 13.1990 13.3216 13.4547 13.5392 13.6052 13.7211 13.7892 13.8255 14.0429 14.1000 14.2239 14.3073 14.5372 14.5772 14.7352 14.8530 14.9315 14.9851 15.0496 15.1848 15.1889 15.3264 15.4378 15.4575 15.5702 15.6694 15.7567 15.9097 16.0925 16.2116 16.2461 16.3807 16.4288 16.5426 16.6212 16.7491 16.9061 17.0594 17.2693 17.3517 17.3805 17.5453 17.6590 17.8029 17.9802 18.0185 18.1258 18.2095 18.3538 18.4865 18.8564 19.0302 19.1604 19.2868 19.4888 19.5722 19.6088 19.8707 20.0494 20.0543 20.1756 20.4079 20.5044 20.8082 20.8753 21.2753 21.3327 21.4701 21.6529 21.7648 22.0279 22.0344 22.6535 22.8683 23.0030 23.0986 23.2185 23.4488 23.7028 24.0216 24.1585 24.2258 24.4531 24.5621 24.7075 24.8806 25.1572 25.2306 25.6100 25.8315 25.8703 26.0535 26.3442 26.3698 26.5472 26.6196 26.8266 26.8455 27.0309 27.2415 27.3357 27.4357 27.5980 27.7520 27.8275 28.0544 28.1428 28.4011 28.5336 28.7051 28.9206 29.0659 29.1060 29.2985 29.4066 29.4813 29.5714 29.6578 29.7966 29.9215 30.1909 30.3695 30.4805 30.7231 30.8673 30.9431 30.9793 31.2728 31.3867 31.4597 31.6150 31.6389 31.8107 31.9661 32.1445 32.2621 32.3653 32.4709 32.6740 32.8448 32.9288 33.0764 33.0974 33.3355 33.4412 33.5363 33.9155 34.0497 34.1243 34.3270 34.4383 34.5491 34.6771 35.0246 35.1101 35.2804 35.5419 35.6774 35.8181 36.0548 36.0719 36.3047 36.4806 36.5184 36.9514 37.1205 37.1617 37.2108 37.5115 37.6661 37.7231 37.8482 38.0476 38.0815 38.3378 38.6525 38.7775 38.8644 39.0732 39.2627 39.3708 39.6368 39.8302 40.1419 40.2253 40.3424 40.5423 40.6456 40.8006 41.0086 41.3499 41.4741 41.6017 41.7555 41.8242 41.9486 42.0341 42.2585 42.3642 42.5647 42.7668 42.8527 42.9453 43.0927 43.1658 43.2532 43.3058 43.5128 43.6607 43.8388 43.8857 44.0558 44.2498 44.4266 44.4654 44.4962 44.5884 44.6410 44.9814 45.1273 45.2521 45.4464 45.5516 45.7362 45.9633 46.0851 46.2976 46.4131 46.4593 46.5599 46.6849 46.7674 46.9215 46.9918 47.3767 47.4294 47.7213 47.9713 48.0640 48.2371 48.4905 48.6512 48.7830 49.1796 49.3000 49.4528 49.5469 49.9236 50.0302 50.3565 50.5951 50.8539 51.2089 51.4089 51.7915 51.8831 52.1779 52.4663 52.6909 52.9132 52.9944 53.1985 53.5049 53.8688 54.0804 54.3427 54.7156 54.8433 55.3440 55.8969 56.2705 56.4257 56.9413 57.1151 57.5834 57.6455 57.7999 58.0471 58.3364 58.6103 59.0426 59.1795 59.4522 59.6185 59.9804 60.1592 60.3649 60.6213 60.9654 61.1365 61.3766 61.7874 62.0775 62.2842 62.3843 62.6000 62.6898 62.8447 63.4044 63.5907 63.8964 64.5395 64.7188 64.9283 64.9926 65.4463 65.7643 65.9481 66.1755 66.6930 66.9685 67.0592 67.5055 67.6386 68.2515 68.5603 69.0216 69.1978 69.9175 70.0037 70.1045 70.4531 70.7161 70.8335 71.0508 71.1015 71.3777 71.6102 72.0441 72.2470 72.5268 72.6385 72.9017 73.1442 73.2621 73.4619 73.5289 73.7499 73.9315 74.1581 74.4458 74.6120 74.9090 74.9707 75.1503 75.3020 75.5449 75.6529 75.7278 76.3949 76.5127 76.6028 76.8371 76.9606 77.1299 77.2475 77.3458 77.5161 77.6423 77.7219 77.9196 78.2696 78.5762 78.7440 78.9190 79.0543 79.2015 79.4366 79.5059 79.6828 79.7800 79.9589 80.0964 80.1291 80.3936 80.5340 80.5971 80.8072 80.8704 81.0101 81.3590 81.4477 81.5176 81.7202 81.8322 81.9633 82.0810 82.3112 82.5965 82.7273 82.7895 82.9358 83.0632 83.1688 83.2382 83.3941 83.4543 83.6437 83.6665 83.9973 84.0235 84.1030 84.2377 84.3773 84.4249 84.5571 84.6171 84.8684 84.9470 85.0892 85.2338 85.4303 85.6778 85.8689 85.9364 85.9908 86.1454 86.2969 86.3884 86.4499 86.5968 86.7023 86.7939 86.9590 87.1207 87.3815 87.5458 87.6356 87.7927 87.9709 88.1088 88.3446 88.6184 88.7528 88.9074 89.0328 89.1862 89.3464 89.4205 89.4511 89.6448 89.9009 90.0367 90.3547 90.4955 90.5807 90.6641 90.8815 90.9868 91.2133 91.5102 91.6031 91.8313 91.9349 92.1098 92.2485 92.4050 92.4454 92.6735 92.8443 93.0439 93.1486 93.3183 93.5063 93.6207 93.6713 93.9291 94.0476 94.0700 94.2494 94.3412 94.4042 94.5945 94.8281 95.1556 95.3855 95.4507 95.5479 95.5594 95.7699 96.0400 96.3076 96.3696 96.6356 96.7281 96.9198 97.1486 97.3735 97.4222 97.5383 97.5819 97.7324 98.1538 98.3371 98.4495 98.6770 98.8480 98.8630 99.0050 99.2236 99.3174 99.4451 99.7793 99.8591 100.0254 100.2464 100.4286 100.4580 100.7660 101.0041 101.2394 101.4483 101.5035 101.6508 101.8366 101.9272 102.0428 102.1459 102.2355 102.3836 102.5350 102.6365 102.8282 103.0258 103.5238 103.8364 103.8988 104.2845 104.3069 104.5535 104.6691 104.8733 105.0067 105.1613 105.3960 105.7599 105.8055 106.2290 106.3739 106.5733 106.7968 107.0036 107.2834 107.6704 107.9676 108.0151 108.2243 108.5550 108.9018 109.0123 109.1099 109.1924 109.2668 109.3272 109.5511 109.6749 109.8926 109.9997 110.2321 110.3178 110.4775 110.6782 110.8436 110.9956 111.2248 111.3259 111.5437 111.8013 111.8545 112.0398 112.1167 112.3883 112.4515 112.5336 112.7109 112.9343 113.0570 113.4019 113.6485 113.6691 114.0307 114.2008 114.4571 114.5798 114.6972 114.7871 115.0072 115.1541 115.3551 115.4773 115.6154 115.7127 115.8253 116.3032 116.4286 116.6489 116.8434 117.0083 117.1345 117.2382 117.3512 117.4086 117.6167 117.9122 118.0015 118.1794 118.3822 118.5223 118.6578 119.1976 119.3024 119.4442 119.5049 119.7118 119.8928 119.9406 120.1130 120.3647 120.5003 120.6131 120.9055 121.1308 121.4120 121.6550 121.7113 122.1934 122.5299 122.9944 123.1036 123.2476 123.4718 123.7785 124.1877 124.3872 124.5416 124.8280 125.1745 125.4561 125.6697 125.9966 126.5943 126.7099 126.7991 127.1956 127.6647 127.7634 127.9085 128.2044 128.5966 128.9620 129.1232 129.3077 129.4696 130.0556 130.2419 130.3851 130.4593 130.6126 130.7106 130.9253 131.1388 131.3747 131.4690 131.9418 132.0682 132.1829 132.8728 133.0764 133.4030 133.7371 133.8419 134.3164 134.4360 134.4621 134.8348 134.9636 135.2962 135.5934 135.8699 136.0463 136.1874 137.3288 137.4709 138.0789 138.3620 138.9963 139.3466 139.5489 139.7058 139.8764 140.2111 140.3400 140.6825 140.7436 140.9723 141.1586 141.3462 141.5416 141.8681 141.9720 142.1491 142.1919 142.7205 142.8397 143.0126 143.2526 143.2909 143.6768 143.7339 144.0046 144.0789 144.5500 144.6631 144.9281 145.1100 145.2429 145.3486 145.3917 145.5864 145.7165 145.9195 146.2874 146.3765 146.4543 146.6574 146.7941 146.9840 147.3238 147.4644 147.8054 148.0688 148.3471 148.6408 148.8674 149.1244 149.1931 149.4107 149.5042 149.6635 149.7669 149.9300 150.1421 150.4281 150.5131 150.8890 150.9300 151.2111 151.3184 151.3414 151.7948 152.0578 152.2357 152.2899 152.7133 153.0136 153.5563 153.7080 153.9233 154.1404 154.5358 154.7705 154.8882 155.1853 155.3116 155.5853 155.7385 156.3729 156.7927 157.0649 157.4526 157.7302 157.9964 158.0924 158.1187 158.2843 158.8320 159.1603 159.7073 160.1587 160.3123 160.4971 160.5994 160.9870 161.4080 161.7177 161.8547 162.4959 163.3382 163.7634 164.8653 165.6290 166.7068 167.6517 168.1549 169.1407 169.9928 170.9428 171.9572 172.2445 172.8354 173.3056 175.7991 176.0775 176.3533 177.0409 177.4792 179.1353 179.5638 180.8321 181.6106 183.1489 186.6980 187.1269 187.6191 188.2462 188.3473 189.2087 192.2922 193.0350 193.3206 195.0250 195.7978 196.0038 196.5044 198.7373 199.9675 205.2292 206.9064 621.8057 627.3974 630.6722 634.8581 635.3729 638.3155 639.9916 642.1223 643.2398 643.6901 645.0459 645.2513 647.6872 648.8057 650.0193 650.5626 651.7288 902.7863 902.9884 1198.7334 1198.8381 1200.4121 1209.3240 -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 42 43 44 O O O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.271360 -0.485490 -0.466465 -0.503996 -0.102453 -0.166918 0.139740 0.067635 -0.151256 -0.272618 -0.291728 -0.305641 0.446096 -0.039842 -0.223881 -0.253979 0.055935 0.310114 0.385594 0.004989 -0.022589 -0.422161 0.025984 0.104831 0.090724 0.089911 0.099772 0.096405 0.099060 0.090600 0.086207 0.122642 0.094228 0.094153 0.089398 0.096423 0.096454 0.089597 0.137912 0.147456 0.127624 0.123519 0.136721 0.141924 0.288727 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 O O O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 8.2714 8.4855 8.4665 8.5040 7.1025 7.1669 5.8603 5.9324 6.1513 6.2726 6.2917 6.3056 5.5539 6.0398 6.2239 6.2540 5.9441 5.6899 5.6144 5.9950 6.0226 6.4222 5.9740 0.8952 0.9093 0.9101 0.9002 0.9036 0.9009 0.9094 0.9138 0.8774 0.9058 0.9058 0.9106 0.9036 0.9035 0.9104 0.8621 0.8525 0.8724 0.8765 0.8633 0.8581 0.7113 8.0000 8.0000 8.0000 8.0000 7.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.2714 -0.4855 -0.4665 -0.5040 -0.1025 -0.1669 0.1397 0.0676 -0.1513 -0.2726 -0.2917 -0.3056 0.4461 -0.0398 -0.2239 -0.2540 0.0559 0.3101 0.3856 0.0050 -0.0226 -0.4222 0.0260 0.1048 0.0907 0.0899 0.0998 0.0964 0.0991 0.0906 0.0862 0.1226 0.0942 0.0942 0.0894 0.0964 0.0965 0.0896 0.1379 0.1475 0.1276 0.1235 0.1367 0.1419 0.2887 2.1099 2.0188 2.0412 2.0064 3.1058 3.1939 3.6272 3.7378 3.8887 3.9166 3.9109 3.8559 4.1365 3.7486 3.9222 3.9445 3.9075 4.1796 4.3076 3.9040 3.9146 3.7302 3.6097 1.0197 1.0354 1.0054 1.0004 1.0021 1.0040 1.0027 1.0224 1.0095 0.9962 0.9959 1.0085 0.9970 0.9973 1.0100 1.0136 1.0006 1.0029 1.0095 0.9982 0.9882 0.9458 2.1099 2.0188 2.0412 2.0064 3.1058 3.1939 3.6272 3.7378 3.8887 3.9166 3.9109 3.8559 4.1365 3.7486 3.9222 3.9445 3.9075 4.1796 4.3076 3.9040 3.9146 3.7302 3.6097 1.0197 1.0354 1.0054 1.0004 1.0021 1.0040 1.0027 1.0224 1.0095 0.9962 0.9959 1.0085 0.9970 0.9973 1.0100 1.0136 1.0006 1.0029 1.0095 0.9982 0.9882 0.9458 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 1.1627 0.9077 1.8540 1.9434 1.8724 0.9087 1.1279 1.0683 1.2772 0.9416 0.8921 0.8621 0.8850 0.9466 0.9230 0.9162 0.9667 1.0085 1.0530 1.0069 0.9902 0.9888 0.9961 0.9910 0.9978 0.9941 1.8518 0.9779 0.9658 0.9683 0.9820 0.9798 1.0003 0.9834 0.9830 1.0038 0.9922 0.9740 0.9939 0.9640 0.9647 1.0573 0.9989 0.9890 2.7068 0.9499 0 12 0 16 1 12 2 17 3 18 4 16 4 17 4 18 5 18 5 19 5 20 6 7 6 8 6 9 6 10 7 8 7 11 7 23 8 12 8 24 9 25 9 26 9 27 10 28 10 29 10 30 11 13 11 31 13 14 13 15 14 32 14 33 14 34 15 35 15 36 15 37 16 38 16 39 17 19 19 40 19 41 20 21 20 42 20 43 21 22 22 44 -0.023137784 -1071.562404697249 -32.06405 32.29874 0.23469 -7.90421 6.27309 -1.63111 -0.21241 -0.17100 -0.38341 1.69193 4.30054