Orca 5.0.2 RELEASE 1 2 3 11s6p2d1f 11s6p2d1f 5s2p1d 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 45 O O C 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 H H H H 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 248.19139999999987 AuxInfo=1/0/N:11,12,18,10,20,19,17,16,8,7,6,13,9,15,14,5,4,3,2,1/E:(1,2)/CRV:5.3,6.3,7.3,8.3,14.3,15.3/rA:46nOOCCCCCCCCCCCC3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2s4;s3s5;s3;s4s7;s3;s4;s9;s9;s2;s13;s14;s14;s15;s15;s16;s17s19;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s16;s17;s18;s18;s18;s19;s20;/rC:1.653,1.1644,-.6345;-.3462,-.5098,.7323;2.6243,1.0096,.4031;1.4428,-.2157,-.9357;1.0115,-.7721,.4396;1.8982,.0628,1.3777;3.7198,.1935,-.3015;2.8724,-.7246,-1.201;3.0243,2.3522,.9952;.4882,-.3819,-2.0893;4.1087,2.1575,2.0506;3.4701,3.3671,-.0523;-1.2426,-1.5368,.3847;-2.6125,-.9839,.1037;-3.6424,-1.8778,-.2262;-2.8749,.3813,.1377;-4.9042,-1.3723,-.5204;-3.3876,-3.3549,-.2727;-4.143,.8698,-.1538;-5.161,-.0077,-.4877;1.2137,-1.8457,.5172;1.2786,.6262,2.0795;2.5839,-.5501,1.9615;4.3448,-.3527,.4042;4.3759,.8335,-.8933;3.1291,-.6037,-2.2544;2.9795,-1.7833,-.9613;2.1378,2.7567,1.4977;.3647,-1.4375,-2.3313;-.4969,.0366,-1.8808;.881,.1119,-2.9794;3.809,1.4478,2.823;5.0378,1.7951,1.606;4.3327,3.1026,2.5471;2.6875,3.5867,-.7783;4.3511,3.0283,-.6007;3.7349,4.3092,.4304;-1.2972,-2.2767,1.1963;-.8988,-2.0878,-.4988;-2.0895,1.0803,.389;-5.6988,-2.0608,-.7825;-3.0465,-3.7374,.6918;-4.2898,-3.9011,-.5435;-2.6154,-3.6101,-1.0021;-4.3269,1.936,-.1245;-6.1498,.3633,-.7241; 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 1266 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 150 Dim 984 ENuc 1635.8535715392 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 5.501e-06 Time for diagonalization 0.406 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.227 sec Total time needed 0.638 sec 8 8 6 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 1 1 1 1 248.19139999999987 AuxInfo=1/0/N:11,12,18,10,20,19,17,16,8,7,6,13,9,15,14,5,4,3,2,1/E:(1,2)/CRV:5.3,6.3,7.3,8.3,14.3,15.3/rA:46nOOCCCCCCCCCCCC3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2s4;s3s5;s3;s4s7;s3;s4;s9;s9;s2;s13;s14;s14;s15;s15;s16;s17s19;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s16;s17;s18;s18;s18;s19;s20;/rC:1.653,1.1644,-.6345;-.3462,-.5098,.7323;2.6243,1.0096,.4031;1.4428,-.2157,-.9357;1.0115,-.7721,.4396;1.8982,.0628,1.3777;3.7198,.1935,-.3015;2.8724,-.7246,-1.201;3.0243,2.3522,.9952;.4882,-.3819,-2.0893;4.1087,2.1575,2.0506;3.4701,3.3671,-.0523;-1.2426,-1.5368,.3847;-2.6125,-.9839,.1037;-3.6424,-1.8778,-.2262;-2.8749,.3813,.1377;-4.9042,-1.3723,-.5204;-3.3876,-3.3549,-.2727;-4.143,.8698,-.1538;-5.161,-.0077,-.4877;1.2137,-1.8457,.5172;1.2786,.6262,2.0795;2.5839,-.5501,1.9615;4.3448,-.3527,.4042;4.3759,.8335,-.8933;3.1291,-.6037,-2.2544;2.9795,-1.7833,-.9613;2.1378,2.7567,1.4977;.3647,-1.4375,-2.3313;-.4969,.0366,-1.8808;.881,.1119,-2.9794;3.809,1.4478,2.823;5.0378,1.7951,1.606;4.3327,3.1026,2.5471;2.6875,3.5867,-.7783;4.3511,3.0283,-.6007;3.7349,4.3092,.4304;-1.2972,-2.2767,1.1963;-.8988,-2.0878,-.4988;-2.0895,1.0803,.389;-5.6988,-2.0608,-.7825;-3.0465,-3.7374,.6918;-4.2898,-3.9011,-.5435;-2.6154,-3.6101,-1.0021;-4.3269,1.936,-.1245;-6.1498,.3633,-.7241; 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" 248.19139999999987 AuxInfo=1/0/N:11,12,18,10,20,19,17,16,8,7,6,13,9,15,14,5,4,3,2,1/E:(1,2)/CRV:5.3,6.3,7.3,8.3,14.3,15.3/rA:46nOOCCCCCCCCCCCC3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2s4;s3s5;s3;s4s7;s3;s4;s9;s9;s2;s13;s14;s14;s15;s15;s16;s17s19;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s16;s17;s18;s18;s18;s19;s20;/rC:1.653,1.1644,-.6345;-.3462,-.5098,.7323;2.6243,1.0096,.4031;1.4428,-.2157,-.9357;1.0115,-.7721,.4396;1.8982,.0628,1.3777;3.7198,.1935,-.3015;2.8724,-.7246,-1.201;3.0243,2.3522,.9952;.4882,-.3819,-2.0893;4.1087,2.1575,2.0506;3.4701,3.3671,-.0523;-1.2426,-1.5368,.3847;-2.6125,-.9839,.1037;-3.6424,-1.8778,-.2262;-2.8749,.3813,.1377;-4.9042,-1.3723,-.5204;-3.3876,-3.3549,-.2727;-4.143,.8698,-.1538;-5.161,-.0077,-.4877;1.2137,-1.8457,.5172;1.2786,.6262,2.0795;2.5839,-.5501,1.9615;4.3448,-.3527,.4042;4.3759,.8335,-.8933;3.1291,-.6037,-2.2544;2.9795,-1.7833,-.9613;2.1378,2.7567,1.4977;.3647,-1.4375,-2.3313;-.4969,.0366,-1.8808;.881,.1119,-2.9794;3.809,1.4478,2.823;5.0378,1.7951,1.606;4.3327,3.1026,2.5471;2.6875,3.5867,-.7783;4.3511,3.0283,-.6007;3.7349,4.3092,.4304;-1.2972,-2.2767,1.1963;-.8988,-2.0878,-.4988;-2.0895,1.0803,.389;-5.6988,-2.0608,-.7825;-3.0465,-3.7374,.6918;-4.2898,-3.9011,-.5435;-2.6154,-3.6101,-1.0021;-4.3269,1.936,-.1245;-6.1498,.3633,-.7241; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O C H 1.5200 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 2665 GEPOL Volume 2003.1839 GEPOL Surface-area 1163.6898 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.6s) Overall time for CPCM initialization 0.7s -852.11115105 1635.85357154 -2487.96472259 -4406.45631161 1918.49158902 -0.02622248 -1700.17846195 848.06731091 2.00476830 75.000344019945 75.000344019945 150.000688039890 -85.355257833835 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -523.5002 -523.3290 -280.9380 -280.8767 -280.8513 -280.8350 -279.8827 -279.8473 -279.5396 -279.5346 -279.5254 -279.5134 -279.5062 -279.2553 -279.2413 -279.2352 -279.1963 -279.1321 -279.0205 -278.9636 -32.1047 -31.4186 -26.7035 -25.2945 -24.9234 -24.3321 -23.9422 -23.6013 -23.2012 -21.8636 -21.5359 -21.3811 -21.0535 -19.5415 -19.3223 -18.9719 -18.5528 -18.0743 -17.6420 -16.7398 -16.2743 -16.2683 -15.9964 -15.3562 -15.2638 -14.8707 -14.7576 -14.6790 -14.1992 -14.1424 -13.9867 -13.6713 -13.5900 -13.4164 -13.3628 -13.0254 -12.9255 -12.8080 -12.5380 -12.4379 -12.2868 -12.0954 -11.9762 -11.8280 -11.5409 -11.5035 -11.4642 -11.2774 -11.1169 -10.7730 -10.6761 -10.0594 -9.3584 -9.1135 -8.7557 1.8422 1.8715 3.1526 3.3700 3.8177 3.9541 4.0028 4.2230 4.3701 4.5085 4.6389 4.8837 4.9918 5.0529 5.1943 5.3081 5.3550 5.5310 5.6844 5.7329 5.8608 5.8918 6.0077 6.0969 6.2766 6.3371 6.4261 6.4964 6.5933 6.7263 6.9137 6.9354 7.0572 7.1409 7.2621 7.3634 7.5313 7.6464 7.8541 7.9877 8.1294 8.1858 8.3065 8.3705 8.4506 8.6046 8.8226 8.9186 8.9913 9.0879 9.1753 9.4527 9.6722 9.8001 10.0046 10.0623 10.1993 10.2964 10.4166 10.4355 10.6785 10.8114 10.9635 11.1499 11.3632 11.4793 11.5760 11.6150 11.6463 11.9466 12.0681 12.2345 12.3565 12.4366 12.5362 12.5910 12.8346 12.9348 12.9736 13.1834 13.3107 13.3386 13.4493 13.4905 13.6429 13.7535 13.7967 13.9321 14.0096 14.1307 14.3152 14.3326 14.4130 14.4673 14.5956 14.6826 14.7689 14.8975 14.9431 15.1132 15.1355 15.2541 15.3183 15.4694 15.5580 15.5802 15.7047 15.8438 15.9205 16.0617 16.1499 16.2360 16.2849 16.4420 16.5185 16.6287 16.7948 16.8644 16.9018 17.1490 17.2479 17.4131 17.5014 17.6066 17.9364 18.1157 18.2533 18.5013 18.8300 18.9382 19.1416 19.2606 19.5317 19.7520 19.9392 20.2278 20.3553 20.6145 20.6593 20.8561 20.9930 21.2358 21.3194 21.4460 21.6268 21.8500 22.0942 22.2962 22.6162 22.7498 22.7829 23.0506 23.1240 23.2145 23.4637 23.6778 23.7802 23.8852 24.1570 24.3143 24.3384 24.5649 24.7038 24.9458 25.1003 25.3528 25.4837 25.5965 26.0061 26.0510 26.1853 26.3335 26.4352 26.9350 26.9882 27.1127 27.2860 27.3597 27.5614 27.7389 27.8377 27.9468 28.2970 28.4789 28.6198 28.7012 28.8794 28.9383 29.1493 29.2962 29.4203 29.6386 29.6394 29.7645 30.0173 30.0612 30.2489 30.2851 30.4978 30.6266 30.7037 30.8225 31.1431 31.2748 31.4143 31.4589 31.5999 31.7272 32.0343 32.1773 32.2979 32.4299 32.6722 32.7783 32.9500 33.0519 33.1943 33.2291 33.7698 33.8571 33.9857 34.0950 34.3154 34.3435 34.5169 34.5757 34.7314 34.8060 35.0919 35.1753 35.3265 35.5911 35.7496 35.8636 36.1196 36.2146 36.3493 36.4493 36.7016 36.7828 36.8952 37.1027 37.4207 37.5604 37.6234 37.8564 38.1383 38.1835 38.2600 38.3861 38.5571 38.7469 38.8224 38.8930 39.2295 39.5394 39.6412 39.7689 39.8625 39.9757 40.2314 40.2917 40.4916 40.5462 40.6644 40.8042 40.8368 40.9949 41.4081 41.5408 41.6167 41.7758 41.9700 42.0232 42.2385 42.3768 42.5300 42.5999 42.6556 42.9120 42.9544 43.0668 43.2042 43.4018 43.5976 43.6140 43.8452 43.8845 44.0498 44.1420 44.2416 44.5528 44.7397 44.8330 44.9481 45.1672 45.1822 45.2804 45.4600 45.5590 45.8213 45.9045 45.9554 46.0717 46.2524 46.4077 46.6702 46.9305 47.0135 47.1967 47.3450 47.5020 47.7068 47.9202 48.3033 48.3231 48.6452 48.7265 49.0654 49.1202 49.4562 49.5372 49.6900 49.7962 49.9808 50.2084 50.2819 50.4872 50.9315 51.3609 51.6631 51.8392 51.9978 52.3041 52.5362 52.9089 53.2057 53.5865 53.9390 54.4973 54.5706 55.1852 55.4832 55.7114 56.2673 56.4020 56.8272 57.0004 57.1833 57.3661 57.6526 57.8327 58.3150 58.6323 58.7239 59.0341 59.0756 59.3540 59.6673 59.8591 60.1465 60.6450 60.7312 60.9213 61.6362 61.6838 62.0935 62.3208 62.6852 63.3022 63.7493 64.3501 64.6638 64.8136 64.8599 65.1012 65.2179 65.4832 65.5854 66.1099 66.4876 66.7248 67.1503 67.5166 67.9119 68.1262 68.3421 68.4753 69.1476 69.4379 69.5112 69.7954 70.1662 70.4967 70.8120 70.9898 71.1018 71.3604 71.5827 71.8270 71.9994 72.3330 72.4811 72.7065 73.0269 73.3862 73.5822 73.6788 74.0074 74.2413 74.5726 74.7711 74.9742 75.3189 75.4405 75.6939 75.9064 76.1271 76.4221 76.6079 76.8069 77.0306 77.1698 77.4198 77.4841 77.6164 77.7210 77.9010 78.0888 78.2527 78.2975 78.5121 78.7830 78.8692 79.0378 79.2669 79.4307 79.5470 79.7119 79.7919 79.9789 80.1057 80.2834 80.3826 80.5213 80.5771 81.1330 81.1973 81.2989 81.4945 81.6060 81.8039 81.9306 82.0362 82.1666 82.4884 82.5989 82.8861 83.1107 83.1636 83.5278 83.7517 83.7738 84.0517 84.1363 84.2996 84.4919 84.7749 84.8723 84.9952 85.2819 85.3955 85.5944 85.6180 85.7667 85.8575 85.9044 86.0334 86.1988 86.2281 86.2848 86.5303 86.7449 86.8791 87.1330 87.2167 87.4207 87.6157 87.6657 87.9789 88.1972 88.4225 88.5252 88.6887 88.8787 88.9241 89.2010 89.2764 89.4555 89.5175 89.5647 89.7762 89.7867 89.9744 90.0284 90.5341 90.6337 90.7939 91.0042 91.1207 91.3186 91.5079 91.5777 91.7802 92.0406 92.1007 92.2486 92.4048 92.5504 92.6770 92.8472 92.9781 93.1618 93.2128 93.5516 93.7824 93.9333 93.9947 94.1104 94.3992 94.5879 94.6471 94.7620 94.9559 95.0947 95.3363 95.4695 95.5513 95.6151 95.8030 95.8761 95.9587 96.2645 96.3124 96.6273 96.8231 96.9349 97.1729 97.4137 97.4487 97.5475 97.7932 97.8618 98.1051 98.1278 98.2134 98.3564 98.5222 98.7044 98.8872 99.0114 99.0896 99.2227 99.4549 99.5361 99.5401 99.8843 99.9561 100.3101 100.4884 100.6346 100.6601 100.8252 101.0430 101.2405 101.3530 101.4763 101.5453 102.0679 102.1732 102.2810 102.3687 102.5183 102.6819 103.0733 103.1697 103.2593 103.2972 103.5558 103.5666 103.8598 104.1345 104.2805 104.4400 104.6699 104.9237 105.0814 105.0982 105.4833 105.7929 105.9960 106.0336 106.1872 106.2897 106.4448 106.6156 106.7450 106.8410 107.1184 107.3115 107.3730 107.6371 107.6452 107.8369 108.0589 108.1922 108.2751 108.5102 108.6513 108.8294 108.9378 109.1405 109.3956 109.4665 109.7484 110.0243 110.0741 110.2761 110.4033 110.5865 110.6535 110.7924 111.2154 111.3168 111.5623 111.8072 111.9135 112.0754 112.1572 112.3945 112.5656 112.8418 112.9500 113.0710 113.3009 113.4160 113.5838 113.7501 113.9337 114.0116 114.1841 114.4253 114.4676 114.7631 114.8950 114.9601 115.0521 115.2583 115.4125 115.5624 115.6541 115.7378 115.9468 116.1547 116.3372 116.4435 116.7096 116.8999 117.2494 117.3043 117.3781 117.5782 117.6255 117.9877 118.1254 118.2463 118.2783 118.4568 118.5207 118.5755 118.7982 118.9375 119.0422 119.2249 119.3602 119.3979 119.5275 119.6397 119.8433 120.1293 120.4441 120.5511 120.7353 120.9887 121.0119 121.2290 121.5216 121.6386 121.7973 121.8843 122.1417 122.4109 122.6001 122.7320 122.8640 123.1363 123.2906 123.7823 123.8552 123.9730 124.3334 124.5926 124.9573 125.2100 125.6617 125.7520 126.0872 126.1974 126.4549 126.5480 126.8287 126.9662 127.4683 127.6625 127.7549 127.9381 128.1601 128.4609 128.8904 129.1979 129.3333 129.3403 129.5458 129.6116 129.6647 129.9253 130.0809 130.1904 130.2974 130.4795 130.6218 130.9691 131.1967 131.3103 131.8343 131.9364 132.2716 132.5939 132.7570 132.9435 133.1522 133.3352 133.6242 133.9843 134.0728 134.5216 134.9074 134.9973 135.0293 135.3190 135.4362 135.6575 135.8715 136.0286 136.4214 136.7686 136.9628 137.2034 137.4002 137.6725 137.7645 138.0333 138.2940 138.6237 138.7436 139.0570 139.1588 139.6566 140.0504 140.3609 140.4858 140.6818 141.0470 141.3964 141.7051 142.0800 142.3020 142.5183 143.0312 143.1336 143.4798 143.7162 143.7679 144.2586 144.5447 144.8167 145.2725 145.3381 145.4636 145.9243 146.0692 146.3093 146.3555 146.5866 147.1056 147.2653 147.3737 147.5891 147.6228 147.9273 148.3594 148.4283 148.6749 148.7698 148.8965 149.3219 149.4641 149.9008 149.9433 150.1328 150.2431 150.4953 150.8500 151.0655 151.1027 151.4251 151.7944 152.0708 152.3166 152.6522 152.7429 153.0450 153.3980 153.4358 153.8394 153.9625 154.1107 154.9012 155.0953 155.2903 155.7485 156.0001 156.2145 156.6712 156.9245 157.2832 157.3607 157.5873 157.8388 158.1730 158.3891 158.6320 158.8361 159.1635 159.3555 159.6541 160.0197 160.5772 160.9994 161.4542 161.5147 161.9203 162.2921 163.3074 163.3994 164.6731 165.2551 166.2823 167.3106 167.5561 167.6991 169.1953 169.5294 172.3054 175.2489 176.2371 177.4655 181.0067 183.9089 189.8979 190.3253 190.7752 193.5261 194.4187 197.5600 204.5936 205.0883 208.4361 210.3243 613.8800 619.9188 632.8763 633.7782 635.8524 636.2072 636.9354 637.8462 639.9556 641.8329 643.2861 644.2783 645.8154 647.8130 648.1425 649.4734 649.8163 659.7285 1216.9064 1218.0931 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 45 O O C 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 H H H H -0.444028 -0.408334 0.329501 0.336895 0.120116 -0.239237 -0.249369 -0.202586 0.021305 -0.333653 -0.317478 -0.300845 0.007535 0.088790 -0.117271 -0.223589 -0.121953 -0.240583 -0.169763 -0.185235 0.085450 0.082962 0.098298 0.087876 0.099034 0.082187 0.090233 0.037702 0.105041 0.097454 0.100392 0.098445 0.086387 0.097723 0.090022 0.083228 0.095723 0.123256 0.109046 0.138498 0.141339 0.105096 0.092882 0.104034 0.158796 0.158675 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 O O C 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 H H H H 8.4440 8.4083 5.6705 5.6631 5.8799 6.2392 6.2494 6.2026 5.9787 6.3337 6.3175 6.3008 5.9925 5.9112 6.1173 6.2236 6.1220 6.2406 6.1698 6.1852 0.9145 0.9170 0.9017 0.9121 0.9010 0.9178 0.9098 0.9623 0.8950 0.9025 0.8996 0.9016 0.9136 0.9023 0.9100 0.9168 0.9043 0.8767 0.8910 0.8615 0.8587 0.8949 0.9071 0.8960 0.8412 0.8413 8.0000 8.0000 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 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 1.0000 1.0000 1.0000 1.0000 -0.4440 -0.4083 0.3295 0.3369 0.1201 -0.2392 -0.2494 -0.2026 0.0213 -0.3337 -0.3175 -0.3008 0.0075 0.0888 -0.1173 -0.2236 -0.1220 -0.2406 -0.1698 -0.1852 0.0855 0.0830 0.0983 0.0879 0.0990 0.0822 0.0902 0.0377 0.1050 0.0975 0.1004 0.0984 0.0864 0.0977 0.0900 0.0832 0.0957 0.1233 0.1090 0.1385 0.1413 0.1051 0.0929 0.1040 0.1588 0.1587 1.9885 1.9245 3.7199 3.7134 3.8794 4.0341 4.0296 3.9739 3.7454 3.8961 3.9511 3.9382 3.9239 3.4458 3.8582 3.9161 3.8397 3.9245 3.9158 3.9121 1.0089 1.0387 1.0111 1.0136 1.0065 1.0167 1.0113 1.0213 0.9992 1.0086 1.0118 1.0017 0.9977 1.0046 1.0156 1.0030 1.0029 0.9942 0.9671 1.0337 0.9998 0.9968 1.0061 0.9945 0.9911 0.9898 1.9885 1.9245 3.7199 3.7134 3.8794 4.0341 4.0296 3.9739 3.7454 3.8961 3.9511 3.9382 3.9239 3.4458 3.8582 3.9161 3.8397 3.9245 3.9158 3.9121 1.0089 1.0387 1.0111 1.0136 1.0065 1.0167 1.0113 1.0213 0.9992 1.0086 1.0118 1.0017 0.9977 1.0046 1.0156 1.0030 1.0029 0.9942 0.9671 1.0337 0.9998 0.9968 1.0061 0.9945 0.9911 0.9898 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.9063 0.9636 0.8527 0.9792 0.9449 0.9438 0.8942 0.9548 0.9483 0.8464 0.9635 0.9924 1.0456 1.0031 0.9489 1.0062 1.0192 1.0222 0.9933 0.9251 0.9441 1.0177 1.0073 0.9982 0.9976 0.9941 0.9858 0.9994 0.9979 0.9846 0.9993 0.9084 0.9687 1.0037 1.3463 1.3367 1.4199 0.9758 1.4300 0.9820 1.4068 0.9856 0.9879 0.9909 0.9850 1.4256 0.9848 0.9850 0 2 0 3 1 4 1 12 2 5 2 6 2 8 3 4 3 7 3 9 4 5 4 20 5 21 5 22 6 7 6 23 6 24 7 25 7 26 8 10 8 11 8 27 9 28 9 29 9 30 10 31 10 32 10 33 11 34 11 35 11 36 12 13 12 37 12 38 13 14 13 15 14 16 14 17 15 18 15 39 16 19 16 40 17 41 17 42 17 43 18 19 18 44 19 45 -0.022753831 -852.133904876822 15.55182 -14.64031 0.91150 0.62013 -2.28561 -1.66548 0.05496 0.00030 0.05525 1.89940 4.82789