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 46 47 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 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 3 3 248.19139999999987 AuxInfo=1/0/N:20,10,11,9,15,19,5,12,6,4,8,13,18,16,7,3,14,17,2,1/E:(2,3)/CRV:1.2,6.2,8.3,12.3,14.3,17.3,18.3,19.1/rA:48nOO1CCCCCCCCCC3C3C3CC3C3CC2C2HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s6;s3;s3;s7;s7;s8;s12;s13;s14;s14;s1s2s16;s1;s18;s19;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s13;s15;s15;s15;s16;s18;s18;s20;/rC:3.8035,-2.4479,1.5346;3.6544,-1.7687,-.5874;-3.7413,.0531,.2037;-2.9604,1.1259,.9726;-3.0574,2.5286,.3744;-2.2556,2.6783,-.9155;-2.1946,4.0979,-1.4812;-3.1528,-1.349,.4379;-5.2185,.0762,.577;-1.2418,4.1499,-2.6703;-3.5702,4.6203,-1.8801;-1.8054,-1.4977,-.1805;-.6775,-1.733,.4983;.6594,-1.8084,-.085;.7816,-1.6479,-1.5665;1.6839,-2.008,.7731;3.1096,-2.051,.4545;5.2206,-2.4984,1.4164;5.8152,-1.1679,1.4226;6.3141,-.0762,1.4531;-3.6637,.2591,-.8703;-3.3193,1.1397,2.0076;-1.9017,.8532,1.0297;-4.1069,2.7894,.2066;-2.6829,3.2524,1.1056;-2.6554,2.0116,-1.6884;-1.2323,2.3341,-.7251;-1.795,4.7556,-.6992;-3.8277,-2.088,-.0084;-3.1112,-1.5637,1.5102;-5.7978,-.6168,-.0364;-5.3633,-.2064,1.6227;-5.6524,1.0689,.4429;-.2397,3.812,-2.3974;-1.1487,5.1632,-3.0667;-1.5929,3.511,-3.485;-4.0314,3.974,-2.6321;-4.2539,4.6783,-1.032;-3.5028,5.6231,-2.3071;-1.7717,-1.368,-1.2588;-.7357,-1.8515,1.5769;1.7865,-1.8143,-1.935;.475,-.6428,-1.8644;.1135,-2.344,-2.076;1.4464,-2.1409,1.8224;5.5278,-3.0496,.5248;5.5644,-3.0607,2.2848;6.7528,.8963,1.4754; 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 1288 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 152 Dim 1012 ENuc 1465.6810442186 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 1.598e-05 Time for diagonalization 0.165 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.164 sec Total time needed 0.333 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 1 1 248.19139999999987 AuxInfo=1/0/N:20,10,11,9,15,19,5,12,6,4,8,13,18,16,7,3,14,17,2,1/E:(2,3)/CRV:1.2,6.2,8.3,12.3,14.3,17.3,18.3,19.1/rA:48nOO1CCCCCCCCCC3C3C3CC3C3CC2C2HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s6;s3;s3;s7;s7;s8;s12;s13;s14;s14;s1s2s16;s1;s18;s19;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s13;s15;s15;s15;s16;s18;s18;s20;/rC:3.8035,-2.4479,1.5346;3.6544,-1.7687,-.5874;-3.7413,.0531,.2037;-2.9604,1.1259,.9726;-3.0574,2.5286,.3744;-2.2556,2.6783,-.9155;-2.1946,4.0979,-1.4812;-3.1528,-1.349,.4379;-5.2185,.0762,.577;-1.2418,4.1499,-2.6703;-3.5702,4.6203,-1.8801;-1.8054,-1.4977,-.1805;-.6775,-1.733,.4983;.6594,-1.8084,-.085;.7816,-1.6479,-1.5665;1.6839,-2.008,.7731;3.1096,-2.051,.4545;5.2206,-2.4984,1.4164;5.8152,-1.1679,1.4226;6.3141,-.0762,1.4531;-3.6637,.2591,-.8703;-3.3193,1.1397,2.0076;-1.9017,.8532,1.0297;-4.1069,2.7894,.2066;-2.6829,3.2524,1.1056;-2.6554,2.0116,-1.6884;-1.2323,2.3341,-.7251;-1.795,4.7556,-.6992;-3.8277,-2.088,-.0084;-3.1112,-1.5637,1.5102;-5.7978,-.6168,-.0364;-5.3633,-.2064,1.6227;-5.6524,1.0689,.4429;-.2397,3.812,-2.3974;-1.1487,5.1632,-3.0667;-1.5929,3.511,-3.485;-4.0314,3.974,-2.6321;-4.2539,4.6783,-1.032;-3.5028,5.6231,-2.3071;-1.7717,-1.368,-1.2588;-.7357,-1.8515,1.5769;1.7865,-1.8143,-1.935;.475,-.6428,-1.8644;.1135,-2.344,-2.076;1.4464,-2.1409,1.8224;5.5278,-3.0496,.5248;5.5644,-3.0607,2.2848;6.7528,.8963,1.4754; 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:20,10,11,9,15,19,5,12,6,4,8,13,18,16,7,3,14,17,2,1/E:(2,3)/CRV:1.2,6.2,8.3,12.3,14.3,17.3,18.3,19.1/rA:48nOO1CCCCCCCCCC3C3C3CC3C3CC2C2HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s6;s3;s3;s7;s7;s8;s12;s13;s14;s14;s1s2s16;s1;s18;s19;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s13;s15;s15;s15;s16;s18;s18;s20;/rC:3.8035,-2.4479,1.5346;3.6544,-1.7687,-.5874;-3.7413,.0531,.2037;-2.9604,1.1259,.9726;-3.0574,2.5286,.3744;-2.2556,2.6783,-.9155;-2.1946,4.0979,-1.4812;-3.1528,-1.349,.4379;-5.2185,.0762,.577;-1.2418,4.1499,-2.6703;-3.5702,4.6203,-1.8801;-1.8054,-1.4977,-.1805;-.6775,-1.733,.4983;.6594,-1.8084,-.085;.7816,-1.6479,-1.5665;1.6839,-2.008,.7731;3.1096,-2.051,.4545;5.2206,-2.4984,1.4164;5.8152,-1.1679,1.4226;6.3141,-.0762,1.4531;-3.6637,.2591,-.8703;-3.3193,1.1397,2.0076;-1.9017,.8532,1.0297;-4.1069,2.7894,.2066;-2.6829,3.2524,1.1056;-2.6554,2.0116,-1.6884;-1.2323,2.3341,-.7251;-1.795,4.7556,-.6992;-3.8277,-2.088,-.0084;-3.1112,-1.5637,1.5102;-5.7978,-.6168,-.0364;-5.3633,-.2064,1.6227;-5.6524,1.0689,.4429;-.2397,3.812,-2.3974;-1.1487,5.1632,-3.0667;-1.5929,3.511,-3.485;-4.0314,3.974,-2.6321;-4.2539,4.6783,-1.032;-3.5028,5.6231,-2.3071;-1.7717,-1.368,-1.2588;-.7357,-1.8515,1.5769;1.7865,-1.8143,-1.935;.475,-.6428,-1.8644;.1135,-2.344,-2.076;1.4464,-2.1409,1.8224;5.5278,-3.0496,.5248;5.5644,-3.0607,2.2848;6.7528,.8963,1.4754; 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 2908 GEPOL Volume 2189.2831 GEPOL Surface-area 1333.2237 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -853.24596988 1465.68104422 -2318.92701410 -4065.84608915 1746.91907505 -0.02207410 -1702.39157269 849.14560281 2.00482882 75.999840017740 75.999840017740 151.999680035480 -85.606265607682 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -524.7846 -523.0516 -283.3750 -281.8214 -280.6862 -280.0139 -279.8384 -279.7439 -279.7142 -279.5973 -279.4990 -279.4051 -279.3781 -279.3061 -279.1009 -279.0812 -279.0504 -278.9869 -278.9246 -278.9220 -33.6788 -31.0908 -26.1165 -25.5298 -25.0571 -24.8308 -23.9969 -23.2863 -22.9708 -22.1188 -21.5765 -21.4482 -21.1874 -19.9973 -19.2715 -18.5520 -18.1437 -17.7277 -17.4462 -17.3642 -16.5905 -16.4241 -16.2668 -15.6437 -15.5017 -15.1895 -14.7821 -14.6398 -14.6001 -14.4150 -14.1685 -13.9737 -13.8728 -13.7399 -13.2705 -13.0454 -12.9841 -12.7915 -12.7747 -12.7266 -12.1577 -12.0861 -11.9313 -11.8175 -11.4366 -11.4129 -11.2825 -11.0915 -10.9036 -10.7624 -10.6979 -10.5757 -10.5119 -10.3907 -10.0988 -8.6538 0.2198 2.5997 3.1153 3.1435 3.2523 3.5048 3.6364 3.7115 3.9147 4.1701 4.3868 4.4801 4.6282 4.6548 4.7532 4.8716 4.9935 5.1397 5.1842 5.2597 5.3913 5.5280 5.6246 5.6895 5.8384 5.9017 5.9987 6.2077 6.2771 6.4218 6.5333 6.5988 6.7149 6.7339 6.8970 6.9856 7.1378 7.1851 7.3331 7.4375 7.5507 7.6046 7.7010 7.8350 7.9421 8.0993 8.1563 8.3808 8.5484 8.6200 8.6750 8.8859 8.9804 9.1439 9.1813 9.2891 9.4311 9.6339 9.8116 9.8640 10.1345 10.1747 10.3884 10.5297 10.6759 10.7328 11.0521 11.0868 11.1818 11.2746 11.4930 11.5624 11.6711 11.9159 12.0358 12.1026 12.1359 12.2403 12.3910 12.5283 12.6226 12.6945 12.8454 12.9193 13.0178 13.1818 13.2335 13.3634 13.6409 13.6439 13.7302 13.8130 13.9388 14.0566 14.1148 14.2633 14.3643 14.3774 14.4402 14.5580 14.6547 14.7130 14.7482 14.8653 14.9426 15.0332 15.2155 15.2914 15.3451 15.3980 15.4236 15.4569 15.6064 15.8355 15.8912 15.9303 15.9384 16.2235 16.2724 16.3711 16.5544 16.6590 16.7822 16.8991 16.9841 17.0147 17.2569 17.4961 17.6778 17.8313 17.9806 18.1160 18.1489 18.2980 18.3822 18.5976 18.7166 18.8053 18.9774 19.1084 19.1688 19.5290 19.6870 19.9024 20.0065 20.0329 20.1182 20.2210 20.3250 20.5600 20.8690 20.9336 21.1428 21.3339 21.6609 21.7437 21.8265 22.1446 22.4299 22.4666 22.5467 22.8234 23.0476 23.3252 23.3674 23.6606 23.9007 24.2334 24.2753 24.3732 24.6027 24.6038 24.9107 25.0321 25.2728 25.4634 25.6270 25.9612 25.9867 26.2283 26.2874 26.4472 26.6072 26.6763 26.8562 26.9045 27.1161 27.3324 27.6022 27.6966 27.7553 27.9631 28.2023 28.3162 28.4988 28.5835 28.6161 28.7220 28.9933 29.0880 29.1070 29.1824 29.3188 29.4401 29.6296 29.7980 29.8833 30.0436 30.2715 30.4473 30.5526 30.6797 30.7806 31.0531 31.2682 31.3442 31.4564 31.6255 31.8220 31.8724 31.9654 32.1594 32.3599 32.5643 32.7341 32.8769 33.0201 33.1654 33.2703 33.3854 33.4179 33.6088 33.8323 33.9163 34.1652 34.2513 34.4843 34.6072 34.7130 34.7602 34.9791 35.0806 35.1608 35.4287 35.6131 35.6414 35.7282 36.0997 36.2310 36.2772 36.3348 36.6134 36.7674 36.8688 37.1682 37.2592 37.4845 37.6019 37.7867 37.9881 38.2368 38.2866 38.4345 38.5431 38.6229 38.9731 39.0372 39.2341 39.4230 39.5412 39.6245 39.7544 40.0878 40.1291 40.3210 40.4962 40.5945 40.7506 40.7817 40.9318 41.0499 41.2983 41.5464 41.6281 41.7080 41.8655 41.9706 42.1157 42.2498 42.3043 42.4423 42.4615 42.6209 42.6553 42.8676 42.9990 43.0128 43.2585 43.3387 43.5321 43.6600 43.6914 43.8513 43.9230 44.0173 44.1654 44.2997 44.4288 44.6379 44.7204 44.8277 44.9517 45.0537 45.1617 45.3249 45.5222 45.6815 45.9420 45.9814 46.2745 46.4278 46.5256 46.6003 46.8104 47.0448 47.3146 47.4749 47.5731 47.6895 47.9776 48.0749 48.2392 48.4336 48.6475 49.0191 49.1372 49.3250 49.5656 49.7028 50.0051 50.3704 50.4432 50.6490 51.0871 51.2057 51.5489 51.7592 51.9007 52.1370 52.5259 52.7737 53.0165 53.2368 53.3099 53.5301 53.8787 54.3358 54.5894 54.8566 55.1225 55.4454 55.7846 56.7589 57.0498 57.2111 57.6523 57.9270 58.1881 58.2749 59.0124 59.1293 59.5564 59.7225 59.9369 60.2286 60.3811 60.7285 60.8149 61.0432 61.3289 61.6064 62.0823 62.5089 62.7869 62.8336 63.2842 63.5754 63.9743 64.4196 64.4699 64.5933 64.9582 65.3320 65.5558 66.2063 66.5297 66.7179 67.4295 67.5127 68.3019 68.6363 69.0369 69.2237 69.6753 69.9051 70.2380 70.4382 70.5896 70.7026 70.8745 70.9628 71.2826 71.5033 71.5547 71.6947 71.8531 72.1032 72.2547 72.3996 72.5637 72.8913 73.1955 73.5104 73.5390 73.8988 73.9591 74.2867 74.6459 74.7041 74.9286 75.0171 75.1655 75.3888 75.5528 75.7596 75.9600 76.2115 76.3391 76.4905 76.7625 77.0579 77.1042 77.2790 77.7051 77.8085 78.0042 78.1532 78.3192 78.4169 78.5988 78.9426 79.1584 79.2151 79.2592 79.4487 79.5326 79.6369 79.6483 79.8157 79.9225 80.0924 80.1548 80.3466 80.5512 80.8311 80.9359 81.0602 81.1943 81.2613 81.3136 81.3993 81.5192 81.7146 82.0559 82.1046 82.1945 82.3336 82.5474 82.6222 82.6629 82.8100 82.9275 83.0002 83.1690 83.3254 83.3691 83.5154 83.7048 83.8820 83.9244 84.0028 84.2229 84.3851 84.5781 84.7787 84.8533 84.9541 85.0118 85.1171 85.2763 85.4382 85.5054 85.6668 85.8490 85.9820 86.0655 86.1906 86.2421 86.4084 86.6096 86.7688 86.9872 87.0127 87.1208 87.4441 87.7162 87.7645 87.9268 87.9637 88.1305 88.4109 88.6613 88.7851 88.8934 88.9661 89.2140 89.3425 89.3985 89.4603 89.6327 89.7243 89.8008 89.8661 90.1386 90.5008 90.5738 90.6728 90.7615 90.9481 91.0650 91.4228 91.4566 91.7052 91.9235 92.1749 92.3322 92.3963 92.5267 92.6981 93.0099 93.1210 93.2646 93.3297 93.5146 93.5697 93.6459 93.7651 94.1465 94.3383 94.3762 94.5953 94.7340 94.8906 94.9960 95.0761 95.2936 95.4046 95.5150 95.8651 95.9460 96.1253 96.2234 96.4956 96.7379 96.8827 96.9219 97.2196 97.2590 97.5473 97.6103 97.7060 97.9101 98.1161 98.2372 98.3508 98.5754 98.9290 98.9630 99.0390 99.3604 99.4769 99.7761 99.8302 99.9354 100.0360 100.2738 100.4096 100.4600 100.7004 100.9760 101.0525 101.3133 101.6759 101.7980 101.9594 102.0436 102.2578 102.3720 102.5455 102.7835 102.8759 102.9189 103.0141 103.2171 103.4087 103.6321 103.7816 103.9431 104.1453 104.2047 104.3992 104.7753 104.9540 105.0965 105.2332 105.6242 105.9937 106.0293 106.2562 106.3874 106.5724 106.7563 106.8119 107.1548 107.4311 107.6699 107.8653 107.9001 108.0205 108.2761 108.4354 108.5249 108.6116 108.7330 108.8756 108.9512 109.1862 109.3236 109.3977 109.6769 109.7323 110.0508 110.1849 110.1976 110.4122 110.6634 110.8987 111.0055 111.2242 111.4014 111.6219 111.7014 111.8462 111.8899 112.1820 112.3261 112.5239 112.6814 112.9261 113.0861 113.4003 113.4638 113.5613 113.6725 113.7750 113.8947 114.0511 114.1617 114.2219 114.3186 114.6074 114.6663 114.9102 115.1452 115.2117 115.3218 115.4566 115.6146 115.7363 115.8970 115.9981 116.4741 116.4954 116.5824 116.6500 116.7592 116.8580 117.1677 117.2413 117.3723 117.5195 117.5354 117.7122 117.8327 118.0416 118.4277 118.5580 118.6164 119.1068 119.1662 119.2718 119.5195 119.5994 119.7233 120.0466 120.1018 120.4375 120.6343 120.8006 120.8985 120.9630 121.0945 121.1217 121.3710 121.4293 121.6374 121.7191 121.8941 122.1105 122.3254 122.7163 122.8193 122.9841 123.1491 123.3532 123.7780 124.1359 124.3292 124.7295 124.8543 125.5156 125.5664 125.8335 125.8796 126.1355 126.4373 126.9246 127.0336 127.1044 127.2051 127.5112 128.0497 128.2743 128.4476 128.5753 128.7171 129.1322 129.2571 129.2951 129.6187 129.7617 129.8038 130.1379 130.5827 130.6985 130.9451 131.1573 131.4724 131.6373 131.8161 132.1773 132.4850 132.7101 132.8417 133.0709 133.3184 133.4797 133.8166 133.8927 133.9994 134.7253 134.7583 134.8138 135.0472 135.0769 135.3058 135.4678 135.9372 136.1258 136.3156 136.6054 136.6935 137.0218 137.3185 137.7707 137.9207 138.2362 138.5274 138.7786 139.1368 139.5708 139.6746 140.2130 140.2871 140.4956 140.7419 140.9410 141.1992 141.4485 141.6125 141.6828 141.9543 142.6021 142.6952 142.8399 142.9475 143.0088 143.0719 143.2270 143.8109 144.2439 144.5320 144.6447 144.7507 145.1973 145.2827 145.6551 145.8112 145.9659 146.2455 146.7499 147.0701 147.3222 147.4343 147.5616 147.7838 148.0815 148.2037 148.8135 149.0630 149.1828 149.4995 149.5835 149.6394 149.8469 150.0380 150.2616 150.3776 150.5232 150.9340 151.0833 151.3059 151.5655 151.9935 152.0121 152.2140 152.4348 152.5544 152.8122 153.2433 153.4477 153.5489 153.7630 153.9148 154.2016 154.5473 154.6701 154.8897 155.1078 155.1514 155.5312 156.0053 156.3240 156.6558 156.7293 156.7620 157.3240 157.3399 157.5789 158.0180 158.2058 158.5170 158.5786 158.9345 159.2956 159.3845 159.7420 160.0076 160.2216 160.2874 160.5512 161.0684 161.4678 162.0884 162.5099 163.2372 164.0399 165.0344 167.6244 168.1012 171.8843 172.3910 173.0636 176.8417 178.2445 179.2561 182.2897 185.7315 186.2190 187.9158 192.5840 192.9877 195.9532 198.6879 204.4142 206.4452 625.2962 629.6397 633.7959 634.2334 634.6430 636.5815 638.8294 639.9355 640.6415 641.6510 642.8992 643.5802 643.9088 646.2195 648.2248 648.2716 648.6854 651.3991 1198.4847 1208.5604 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 46 47 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 H H -0.279324 -0.466378 0.039570 -0.176995 -0.139149 -0.152137 0.066673 -0.113883 -0.305443 -0.291535 -0.300519 -0.113976 -0.157869 0.022508 -0.259484 -0.182088 0.467927 0.030419 -0.419590 0.034189 0.051761 0.084023 0.082160 0.066513 0.074810 0.064771 0.067016 0.026787 0.092285 0.080087 0.091067 0.081966 0.091834 0.087463 0.089641 0.079566 0.081907 0.088718 0.090375 0.119970 0.114628 0.107411 0.107866 0.103639 0.117058 0.136822 0.135726 0.281217 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 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 H H 8.2793 8.4664 5.9604 6.1770 6.1391 6.1521 5.9333 6.1139 6.3054 6.2915 6.3005 6.1140 6.1579 5.9775 6.2595 6.1821 5.5321 5.9696 6.4196 5.9658 0.9482 0.9160 0.9178 0.9335 0.9252 0.9352 0.9330 0.9732 0.9077 0.9199 0.9089 0.9180 0.9082 0.9125 0.9104 0.9204 0.9181 0.9113 0.9096 0.8800 0.8854 0.8926 0.8921 0.8964 0.8829 0.8632 0.8643 0.7188 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 1.0000 1.0000 -0.2793 -0.4664 0.0396 -0.1770 -0.1391 -0.1521 0.0667 -0.1139 -0.3054 -0.2915 -0.3005 -0.1140 -0.1579 0.0225 -0.2595 -0.1821 0.4679 0.0304 -0.4196 0.0342 0.0518 0.0840 0.0822 0.0665 0.0748 0.0648 0.0670 0.0268 0.0923 0.0801 0.0911 0.0820 0.0918 0.0875 0.0896 0.0796 0.0819 0.0887 0.0904 0.1200 0.1146 0.1074 0.1079 0.1036 0.1171 0.1368 0.1357 0.2812 2.1249 2.0378 3.7586 3.9064 3.9065 3.8630 3.8287 3.9049 3.9454 3.9288 3.9291 3.8623 3.8961 3.7135 3.9260 3.7788 4.1654 3.9118 3.7187 3.6432 1.0212 1.0102 1.0073 1.0074 1.0101 1.0135 1.0137 1.0182 1.0056 1.0151 1.0041 1.0030 1.0029 1.0052 1.0054 1.0036 1.0029 1.0026 1.0049 1.0065 1.0218 1.0307 0.9965 0.9963 1.0311 1.0002 0.9891 0.9488 2.1249 2.0378 3.7586 3.9064 3.9065 3.8630 3.8287 3.9049 3.9454 3.9288 3.9291 3.8623 3.8961 3.7135 3.9260 3.7788 4.1654 3.9118 3.7187 3.6432 1.0212 1.0102 1.0073 1.0074 1.0101 1.0135 1.0137 1.0182 1.0056 1.0151 1.0041 1.0030 1.0029 1.0052 1.0054 1.0036 1.0029 1.0026 1.0049 1.0065 1.0218 1.0307 0.9965 0.9963 1.0311 1.0002 0.9891 0.9488 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 1.1628 0.9203 1.8697 0.9121 0.9054 0.9298 1.0246 0.9428 0.9990 1.0182 0.9176 1.0124 1.0036 0.9517 0.9977 1.0094 0.9398 0.9364 1.0136 0.9613 0.9996 1.0021 1.0011 0.9921 0.9970 0.9990 1.0010 0.9867 0.9864 0.9957 0.9992 1.8321 0.9772 1.0631 0.9762 0.9404 1.6712 0.9913 0.9815 0.9848 1.0930 0.9783 1.0507 1.0328 0.9598 2.7201 0.9505 0 16 0 17 1 16 2 3 2 7 2 8 2 20 3 4 3 21 3 22 4 5 4 23 4 24 5 6 5 25 5 26 6 9 6 10 6 27 7 11 7 28 7 29 8 30 8 31 8 32 9 33 9 34 9 35 10 36 10 37 10 38 11 12 11 39 12 13 12 40 13 14 13 15 14 41 14 42 14 43 15 16 15 44 17 18 17 45 17 46 18 19 19 47 -0.019423123 -853.265393003656 -38.34997 37.09117 -1.25880 23.73762 -23.85703 -0.11941 -10.02497 10.46335 0.43838 1.33829 3.40167