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:20,19,11,12,16,6,7,18,15,17,8,10,14,4,13,5,9,3,2,1/E:(3,4)(6,7)/CRV:2.2,9.2,10.3,11.3,12.3,13.3,17.3,19.1/rA:46nOO1CCCCCC3C3C3CCCC3C2CC3CC2CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3s4;s3;s3;s4;s1s2s5;s8;s10;s10;s1;s13;s13;s14;s14;s17;s15;s18;s4;s5;s6;s6;s6;s7;s7;s7;s8;s11;s11;s11;s12;s12;s12;s13;s16;s16;s16;s17;s18;s18;s19;s20;s20;s20;/rC:-1.0419,-1.0692,-.4039;-.1598,-.4766,1.5652;1.652,1.181,-.4759;2.4322,.0961,.2087;1.1162,-.2426,-.4503;1.0165,2.2512,.3769;2.1041,1.6895,-1.8227;3.6786,-.4641,-.3542;-.0557,-.5968,.3698;4.8557,-.5665,.2715;5.1217,-.103,1.6709;6.0402,-1.1769,-.4159;-2.2778,-1.3903,.2266;-3.1233,-.1739,.57;-2.9908,-2.2665,-.7003;-4.2044,-.4879,1.5563;-2.8714,1.017,.0305;-3.586,2.3059,.2877;-3.6055,-2.9819,-1.4426;-3.956,3.0197,-1.0082;2.3843,.1411,1.2916;1.1665,-.7594,-1.4029;1.7113,3.0854,.4948;.1124,2.6453,-.0931;.7538,1.9075,1.3756;2.8795,2.4497,-1.7058;2.5062,.9034,-2.4608;1.2699,2.1491,-2.3566;3.618,-.8305,-1.3752;5.9353,.6275,1.6804;4.2631,.3597,2.1536;5.4501,-.9347,2.2999;6.87,-.4671,-.475;6.4144,-2.0408,.1402;5.8073,-1.506,-1.4287;-2.0868,-1.9533,1.1484;-4.7682,-1.3754,1.2589;-3.7775,-.7031,2.5395;-4.9169,.3248,1.6757;-2.0494,1.1047,-.6752;-2.9256,2.9577,.87;-4.4788,2.1588,.8966;-4.1498,-3.6102,-2.112;-4.4417,3.9746,-.8037;-3.0717,3.2242,-1.6147;-4.6403,2.4214,-1.6116; 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 1547.4484161520 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 1.083e-05 Time for diagonalization 0.542 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.466 sec Total time needed 1.013 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:20,19,11,12,16,6,7,18,15,17,8,10,14,4,13,5,9,3,2,1/E:(3,4)(6,7)/CRV:2.2,9.2,10.3,11.3,12.3,13.3,17.3,19.1/rA:46nOO1CCCCCC3C3C3CCCC3C2CC3CC2CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3s4;s3;s3;s4;s1s2s5;s8;s10;s10;s1;s13;s13;s14;s14;s17;s15;s18;s4;s5;s6;s6;s6;s7;s7;s7;s8;s11;s11;s11;s12;s12;s12;s13;s16;s16;s16;s17;s18;s18;s19;s20;s20;s20;/rC:-1.0419,-1.0692,-.4039;-.1598,-.4766,1.5652;1.652,1.181,-.4759;2.4322,.0961,.2087;1.1162,-.2426,-.4503;1.0165,2.2512,.3769;2.1041,1.6895,-1.8227;3.6786,-.4641,-.3542;-.0557,-.5968,.3698;4.8557,-.5665,.2715;5.1217,-.103,1.6709;6.0402,-1.1769,-.4159;-2.2778,-1.3903,.2266;-3.1233,-.1739,.57;-2.9908,-2.2665,-.7003;-4.2044,-.4879,1.5563;-2.8714,1.017,.0305;-3.586,2.3059,.2877;-3.6055,-2.982,-1.4426;-3.956,3.0197,-1.0082;2.3843,.1411,1.2916;1.1665,-.7594,-1.4029;1.7113,3.0854,.4948;.1124,2.6453,-.0931;.7538,1.9075,1.3756;2.8795,2.4497,-1.7058;2.5062,.9034,-2.4608;1.2699,2.1491,-2.3566;3.618,-.8304,-1.3752;5.9353,.6275,1.6804;4.2631,.3597,2.1536;5.4501,-.9347,2.2999;6.87,-.4671,-.4751;6.4144,-2.0408,.1402;5.8073,-1.506,-1.4287;-2.0868,-1.9533,1.1484;-4.7682,-1.3754,1.2589;-3.7775,-.7031,2.5395;-4.9169,.3248,1.6757;-2.0494,1.1047,-.6752;-2.9256,2.9577,.87;-4.4788,2.1588,.8966;-4.1498,-3.6102,-2.112;-4.4417,3.9746,-.8037;-3.0717,3.2242,-1.6147;-4.6403,2.4214,-1.6116; 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 "1-OCTANOL" 248.19139999999987 AuxInfo=1/0/N:20,19,11,12,16,6,7,18,15,17,8,10,14,4,13,5,9,3,2,1/E:(3,4)(6,7)/CRV:2.2,9.2,10.3,11.3,12.3,13.3,17.3,19.1/rA:46nOO1CCCCCC3C3C3CCCC3C2CC3CC2CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3s4;s3;s3;s4;s1s2s5;s8;s10;s10;s1;s13;s13;s14;s14;s17;s15;s18;s4;s5;s6;s6;s6;s7;s7;s7;s8;s11;s11;s11;s12;s12;s12;s13;s16;s16;s16;s17;s18;s18;s19;s20;s20;s20;/rC:-1.0419,-1.0692,-.4039;-.1598,-.4766,1.5652;1.652,1.181,-.4759;2.4322,.0961,.2087;1.1162,-.2426,-.4503;1.0165,2.2512,.3769;2.1041,1.6895,-1.8227;3.6786,-.4641,-.3542;-.0557,-.5968,.3698;4.8557,-.5665,.2715;5.1217,-.103,1.6709;6.0402,-1.1769,-.4159;-2.2778,-1.3903,.2266;-3.1233,-.1739,.57;-2.9908,-2.2665,-.7003;-4.2044,-.4879,1.5563;-2.8714,1.017,.0305;-3.586,2.3059,.2877;-3.6055,-2.9819,-1.4426;-3.956,3.0197,-1.0082;2.3843,.1411,1.2916;1.1665,-.7594,-1.4029;1.7113,3.0854,.4948;.1124,2.6453,-.0931;.7538,1.9075,1.3756;2.8795,2.4497,-1.7058;2.5062,.9034,-2.4608;1.2699,2.1491,-2.3566;3.618,-.8305,-1.3752;5.9353,.6275,1.6804;4.2631,.3597,2.1536;5.4501,-.9347,2.2999;6.87,-.4671,-.475;6.4144,-2.0408,.1402;5.8073,-1.506,-1.4287;-2.0868,-1.9533,1.1484;-4.7682,-1.3754,1.2589;-3.7775,-.7031,2.5395;-4.9169,.3248,1.6757;-2.0494,1.1047,-.6752;-2.9256,2.9577,.87;-4.4788,2.1588,.8966;-4.1498,-3.6102,-2.112;-4.4417,3.9746,-.8037;-3.0717,3.2242,-1.6147;-4.6403,2.4214,-1.6116; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O C H 1.6280 1.8500 1.2000 Solvent: 1-OCTANOL Soln 1.4295 Soln25 1.4279 Sola 0.3700 Solb 0.4800 Solg 39.0100 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 2799 GEPOL Volume 2136.3170 GEPOL Surface-area 1293.5833 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -852.01144774 1547.44841615 -2399.45986389 -4228.32833414 1828.86847024 -0.02223989 -1699.97444935 847.96300160 2.00477432 74.999948574346 74.999948574346 149.999897148692 -85.214218287220 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 -524.8405 -523.1422 -283.4189 -282.1245 -280.3333 -280.0474 -279.9830 -279.9818 -279.8779 -279.7900 -279.7379 -279.4729 -279.4244 -279.3133 -279.3041 -279.1951 -279.1699 -279.1672 -279.1503 -279.0975 -33.7832 -31.2424 -27.3852 -25.9969 -25.1532 -24.6820 -23.6322 -23.3085 -22.8111 -21.9812 -21.7921 -21.7217 -21.7042 -20.4706 -19.6547 -18.6203 -18.1182 -17.5630 -17.4095 -16.9800 -16.5129 -16.3585 -16.2700 -15.5838 -15.4176 -15.1022 -14.6895 -14.5375 -14.5271 -14.4599 -14.2059 -13.8656 -13.7001 -13.4029 -13.2827 -13.1512 -12.8697 -12.8587 -12.7599 -12.5998 -12.5426 -12.4440 -12.3414 -12.0563 -11.8651 -11.4840 -11.4327 -11.2981 -11.0276 -10.8520 -10.4207 -10.1803 -10.0103 -9.0264 -8.4526 2.0356 2.1671 2.7124 2.8042 3.0641 3.3721 3.5653 3.6632 3.9001 4.1774 4.2589 4.5357 4.6223 4.6778 4.7618 4.9226 5.0079 5.2078 5.2508 5.3592 5.5077 5.5623 5.6398 5.7837 6.0184 6.0420 6.1937 6.3114 6.3976 6.4803 6.5555 6.6399 6.6926 6.7695 6.8949 6.9417 6.9849 7.2287 7.3318 7.4186 7.5229 7.7050 7.7734 7.9710 8.0018 8.1153 8.1516 8.2374 8.5129 8.6046 8.7633 8.9774 9.0240 9.2985 9.3726 9.5050 9.6654 9.7016 9.8817 10.0385 10.3616 10.4262 10.6748 10.8448 10.8903 10.9270 11.0477 11.1551 11.2495 11.4397 11.4945 11.6424 11.8794 12.0512 12.1215 12.3293 12.4997 12.5921 12.7339 12.8831 12.9699 13.0733 13.2452 13.3142 13.4121 13.4880 13.6514 13.7824 13.8589 13.9067 14.0434 14.0916 14.2202 14.2372 14.3632 14.5101 14.6665 14.7706 14.8456 14.8694 14.9963 15.0968 15.1497 15.2097 15.3710 15.4937 15.4982 15.5594 15.5911 15.7166 15.7676 15.9186 15.9499 16.1172 16.2261 16.2624 16.4221 16.4668 16.6027 16.8736 16.8853 16.9125 17.1105 17.3424 17.3473 17.5494 17.6168 17.6745 17.9543 18.0649 18.0795 18.2476 18.5071 18.6876 18.9974 19.1457 19.4050 19.5183 19.6650 19.9002 20.0537 20.1048 20.1848 20.2469 20.3896 20.6138 20.7262 21.0173 21.2656 21.4103 21.6399 21.7312 21.8354 22.1022 22.4552 22.5714 22.9018 23.1001 23.4344 23.7190 23.8439 23.9623 24.1378 24.1482 24.4450 24.5350 24.8636 25.2228 25.3440 25.4061 25.6926 25.9134 26.2522 26.3834 26.4939 26.6750 26.7178 26.7952 27.0498 27.1405 27.2710 27.5754 27.6438 27.8623 28.0007 28.2182 28.5059 28.5321 28.6005 28.6802 28.8289 28.9451 29.0417 29.1410 29.2564 29.3007 29.4538 29.5598 29.6631 29.7666 29.8939 30.0265 30.0891 30.2790 30.3493 30.4225 30.7468 30.8184 31.0963 31.1628 31.4547 31.5819 31.6211 31.7516 31.9080 32.0508 32.3065 32.4130 32.7010 32.7712 32.8771 33.0164 33.2424 33.3580 33.4615 33.6387 33.9346 34.0858 34.0987 34.3148 34.5669 34.6426 34.6909 34.9885 35.0794 35.3631 35.4751 35.4939 35.6458 35.9060 35.9613 36.1201 36.4120 36.6524 36.7767 36.9430 37.0633 37.1722 37.2745 37.3487 37.7133 37.7933 37.9632 38.1048 38.3354 38.5168 38.8854 38.9901 39.1901 39.2636 39.2793 39.4378 39.5965 39.7400 40.0239 40.0280 40.1603 40.4985 40.7668 40.9595 41.0677 41.3012 41.3712 41.4378 41.5956 41.7227 41.8266 41.9806 42.0538 42.1699 42.3238 42.3745 42.5055 42.5476 42.6805 42.7573 42.9397 43.0259 43.0876 43.1983 43.4202 43.4645 43.6310 43.8481 43.9254 44.0388 44.0818 44.1278 44.2493 44.2907 44.6121 44.8763 45.0029 45.2994 45.3690 45.4895 45.6357 45.7170 45.7807 45.9846 46.2052 46.3286 46.5248 46.6038 46.7713 46.9152 46.9597 47.1527 47.4356 47.5813 47.8213 47.9542 48.0903 48.2829 48.4937 48.7239 48.8969 49.1749 49.3787 49.5564 49.6639 50.1805 50.4320 50.7869 51.2372 51.3944 51.7107 52.1414 52.1974 52.5906 52.8449 53.1384 53.4460 53.8992 54.3742 54.7297 54.9051 55.1718 55.4837 55.7215 56.3569 56.7022 56.9719 57.1535 57.4457 57.6591 58.1556 58.2865 58.7715 58.8692 58.9841 59.3210 59.5684 60.0498 60.1081 60.2845 60.6573 60.9506 61.3569 61.5841 61.6711 62.1712 62.4680 62.7157 62.7653 63.1380 63.3595 63.8971 64.3008 64.6932 64.9090 65.1937 65.6811 65.7796 66.2986 66.4474 66.9370 67.4615 67.7563 68.1710 68.8152 69.1991 69.4751 69.8440 69.9129 70.3069 70.4490 70.5609 70.7570 70.8671 71.2126 71.4516 71.7052 71.7725 71.8833 72.2895 72.4654 72.5375 72.7425 72.8934 72.9850 73.0670 73.2412 73.4662 73.5691 73.8708 74.0492 74.4318 74.6163 74.8025 74.9990 75.1086 75.4052 75.4727 75.9644 76.0554 76.9103 77.0904 77.1668 77.3936 77.5064 77.6742 77.7640 78.0385 78.2035 78.3246 78.7762 78.9027 79.0284 79.1921 79.2363 79.3290 79.4689 79.5945 79.6529 79.8057 79.9045 80.0353 80.3192 80.3570 80.5578 80.6733 80.7736 80.9551 81.1772 81.2931 81.3238 81.3858 81.6817 81.7036 81.8654 81.9127 82.0209 82.1160 82.3373 82.4868 82.5530 82.6261 82.7381 82.8561 82.9899 83.0173 83.1678 83.2817 83.4101 83.6996 83.7810 84.0173 84.1062 84.2121 84.4719 84.5650 84.6579 84.9142 85.0247 85.1234 85.2766 85.4823 85.5157 85.6602 85.8572 86.0098 86.1347 86.2482 86.4564 86.5329 86.7157 86.8761 86.9849 87.1427 87.3684 87.4116 87.6120 87.8326 87.8576 88.1765 88.2218 88.2754 88.3624 88.4427 88.8291 88.9583 89.0864 89.2063 89.5039 89.5825 89.6458 89.7174 89.8194 90.0640 90.2291 90.4768 90.5466 90.6615 91.0265 91.0742 91.2763 91.5315 91.7243 91.9181 92.2408 92.3118 92.5706 92.6482 92.8131 92.8527 93.0532 93.3878 93.4427 93.5185 93.5799 93.6338 93.8859 93.9611 94.2016 94.4662 94.6083 94.7343 94.8151 94.8619 95.1115 95.3398 95.4718 95.6832 95.9569 96.2593 96.3503 96.7180 96.8227 96.9063 96.9701 97.1318 97.3327 97.4516 97.8966 98.0067 98.0405 98.1210 98.3856 98.4535 98.5405 98.6809 98.7865 99.1143 99.2469 99.3612 99.5074 99.6106 99.7976 99.9272 99.9913 100.4709 100.6156 100.6680 100.7834 100.9850 101.2423 101.3300 101.4136 101.6001 102.0102 102.0964 102.2865 102.3132 102.3914 102.5166 102.6602 103.0644 103.2759 103.4183 103.5058 103.7766 103.9050 104.3045 104.3618 104.7620 104.8679 105.2003 105.2182 105.5213 105.6970 105.8381 105.9620 106.1422 106.3338 106.4978 106.6549 106.7620 107.1299 107.2751 107.5008 107.8231 107.9606 108.1706 108.5665 108.6657 108.7935 108.9661 109.1712 109.2235 109.3585 109.4964 109.5751 109.7665 109.9671 110.1920 110.4314 110.4759 110.6405 110.7979 110.8856 110.9555 111.2864 111.3388 111.4560 111.5000 111.7766 111.9674 112.1716 112.1871 112.3838 112.5344 112.8207 112.9692 113.0139 113.2447 113.3184 113.5104 113.5364 113.6510 113.8383 114.1322 114.4053 114.5594 114.7170 114.8238 114.9752 115.1195 115.2351 115.3693 115.4263 115.6941 115.7325 115.9134 115.9965 116.1621 116.2581 116.5936 116.7155 116.8286 117.0161 117.0921 117.3087 117.4628 117.6723 117.7536 117.8424 118.0144 118.1380 118.2505 118.4134 118.6194 118.7099 118.9280 119.3148 119.5489 119.6227 119.6658 119.9731 120.2311 120.4226 120.6088 120.7430 120.9231 121.1647 121.3083 121.4984 121.9305 122.2500 122.4221 122.6327 122.6948 123.0684 123.2454 123.6373 123.7296 123.9928 124.1985 124.3956 124.5521 124.8807 125.2641 125.4268 125.5456 125.7932 126.2314 126.5561 126.7823 126.9938 127.1953 127.7408 127.9518 128.1826 128.3560 128.6681 129.0669 129.1823 129.3014 129.8442 129.9449 130.0146 130.2648 130.3225 130.3798 130.4158 130.7216 130.9547 131.1659 131.6188 131.7435 132.0482 132.0851 132.1322 132.9791 133.1197 133.4956 133.7852 134.0252 134.0993 134.2499 134.6087 135.0205 135.1138 135.1660 135.6879 135.8576 136.0293 136.6726 136.8042 137.4346 137.4930 137.9760 138.6499 138.8307 138.9967 139.1435 139.7755 139.8533 140.0712 140.2586 140.4055 140.8824 141.0053 141.1910 141.4573 141.7227 141.8273 141.9686 142.2558 142.9092 143.0569 143.4722 143.7129 143.9067 144.0610 144.3585 144.5304 145.0118 145.2338 145.2879 145.4530 145.7246 145.8710 146.1651 146.3459 146.5994 146.6760 147.0345 147.2166 147.5203 147.6973 147.8512 148.1338 148.2369 148.2605 148.5364 148.8863 149.0699 149.1262 149.2209 149.4335 149.7346 149.8452 149.8898 150.0212 150.1302 150.3126 150.6227 150.8589 151.1698 151.2621 151.4531 151.5586 151.8907 151.9271 152.1745 152.7877 152.9174 153.5166 153.5605 153.8211 154.0207 154.3858 154.6491 155.0376 155.2632 155.5465 156.2640 156.7703 157.1596 157.3905 157.6024 157.8189 157.9514 158.0539 158.2692 158.4353 158.8499 159.1985 159.2472 159.8445 159.8758 160.1070 160.2264 160.4666 161.7704 162.0118 162.5593 163.7826 164.6018 166.9286 167.9627 168.6689 169.1455 172.3641 173.4864 176.0751 178.3012 178.9873 182.3027 186.8365 187.5916 189.3153 192.7894 193.8879 196.2721 199.2017 205.3177 207.8583 621.2554 621.4805 627.5445 630.3640 631.7848 638.3394 638.6564 641.1982 641.8146 643.0927 643.4283 644.9434 645.9575 647.8792 647.9869 650.3722 651.6289 652.3891 1200.8907 1214.0320 -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 -0.286428 -0.450448 0.118505 0.035100 -0.096925 -0.274321 -0.267577 -0.279557 0.354909 -0.043833 -0.252063 -0.219845 0.180110 -0.090955 -0.567876 -0.255964 -0.145849 -0.080154 0.234438 -0.258464 0.091849 0.090880 0.101561 0.089507 0.095296 0.097882 0.088533 0.097652 0.117244 0.094919 0.089513 0.096122 0.092468 0.093447 0.087839 0.122608 0.101171 0.105648 0.096637 0.113138 0.073524 0.072334 0.281856 0.089716 0.082608 0.083243 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 8.2864 8.4504 5.8815 5.9649 6.0969 6.2743 6.2676 6.2796 5.6451 6.0438 6.2521 6.2198 5.8199 6.0910 6.5679 6.2560 6.1458 6.0802 5.7656 6.2585 0.9082 0.9091 0.8984 0.9105 0.9047 0.9021 0.9115 0.9023 0.8828 0.9051 0.9105 0.9039 0.9075 0.9066 0.9122 0.8774 0.8988 0.8944 0.9034 0.8869 0.9265 0.9277 0.7181 0.9103 0.9174 0.9168 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 -0.2864 -0.4504 0.1185 0.0351 -0.0969 -0.2743 -0.2676 -0.2796 0.3549 -0.0438 -0.2521 -0.2198 0.1801 -0.0910 -0.5679 -0.2560 -0.1458 -0.0802 0.2344 -0.2585 0.0918 0.0909 0.1016 0.0895 0.0953 0.0979 0.0885 0.0977 0.1172 0.0949 0.0895 0.0961 0.0925 0.0934 0.0878 0.1226 0.1012 0.1056 0.0966 0.1131 0.0735 0.0723 0.2819 0.0897 0.0826 0.0832 2.1122 2.0541 3.6906 3.7902 3.8357 3.8966 3.9026 3.8744 4.2288 3.7544 3.9425 3.9225 3.8368 3.7734 4.0432 3.9458 3.8444 3.9028 3.3730 3.9167 1.0338 1.0380 1.0027 1.0021 1.0167 1.0022 1.0052 1.0026 1.0103 0.9974 1.0097 0.9968 0.9966 0.9958 1.0088 1.0129 0.9981 0.9965 1.0079 1.0167 1.0044 1.0147 0.9483 1.0052 1.0026 1.0038 2.1122 2.0541 3.6906 3.7902 3.8357 3.8966 3.9026 3.8744 4.2288 3.7544 3.9425 3.9225 3.8368 3.7734 4.0432 3.9458 3.8444 3.9028 3.3730 3.9167 1.0338 1.0380 1.0027 1.0021 1.0167 1.0022 1.0052 1.0026 1.0103 0.9974 1.0097 0.9968 0.9966 0.9958 1.0088 1.0129 0.9981 0.9965 1.0079 1.0167 1.0044 1.0147 0.9483 1.0052 1.0026 1.0038 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 1.1367 0.8473 1.9251 0.8825 0.8586 0.9422 0.9497 0.9472 0.9862 1.0058 1.0268 1.0131 0.9909 0.9963 0.9856 0.9944 0.9872 0.9900 1.8537 0.9758 0.9676 0.9643 0.9832 1.0036 0.9833 0.9823 0.9801 0.9999 0.8982 1.3218 -0.2112 0.9866 0.9745 1.8423 2.5983 0.9751 0.9856 0.9963 0.9621 0.9733 0.9279 0.9936 1.0156 0.9293 0.9964 0.9934 0.9898 0 8 0 12 1 8 2 3 2 4 2 5 2 6 3 4 3 7 3 20 4 8 4 21 5 22 5 23 5 24 6 25 6 26 6 27 7 9 7 28 9 10 9 11 10 29 10 30 10 31 11 32 11 33 11 34 12 13 12 14 12 18 12 35 13 15 13 16 14 18 15 36 15 37 15 38 16 17 16 39 17 19 17 40 17 41 18 42 19 43 19 44 19 45 -0.020532148 -852.031979890282 8.59909 -8.45981 0.13928 14.78283 -14.35170 0.43113 -0.70555 0.12190 -0.58365 0.73887 1.87805