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 O C 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 1 2 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 3 276.20149999999984 AuxInfo=1/0/N:22,13,14,19,7,8,21,20,9,15,11,16,17,5,18,12,6,10,4,3,2,1/E:(2,3)(5,6)/CRV:1.3,7.3,9.3,11.3,12.3,13.3,15.3,18.3,20.1,21.1/rA:48nOO1O1CCCCCC3C3C3CCCCC3C3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s1;s11;s11;s12;s12;s16;s3s15s17;s16;s17;s20;s21;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s13;s13;s13;s14;s14;s14;s15;s15;s19;s19;s19;s20;s20;s21;s22;s22;/rC:-.0395,.2498,.2182;1.3049,-.8039,-1.2297;-4.3284,-.7632,1.5341;3.416,1.3686,-.5736;3.5226,.421,.5701;2.1508,.965,.1577;3.696,.9078,-1.983;3.8571,2.7936,-.3296;3.8972,-1.0044,.3889;1.1391,.043,-.3862;3.4332,-2.021,1.1193;-1.1492,-.6004,-.0862;2.4094,-1.8625,2.2008;3.905,-3.424,.8891;-1.9316,-.9157,1.1806;-2.1278,.1149,-.9856;-3.3674,.1138,-.4701;-3.3566,-.5465,.8423;-1.6757,.6871,-2.2766;-4.6232,.7099,-1.0201;-4.8713,2.0493,-.3871;-5.8291,2.3052,.4946;3.8641,.8614,1.504;1.7398,1.7131,.8258;3.1159,1.4912,-2.7009;4.7518,1.068,-2.2118;3.4797,-.1416,-2.1593;3.3592,3.4831,-1.0145;3.6404,3.122,.688;4.9335,2.8918,-.4855;4.6335,-1.2175,-.3812;-.7954,-1.511,-.5743;2.1268,-.8271,2.3826;2.7771,-2.2765,3.1435;1.501,-2.4208,1.9565;4.62,-3.4885,.0688;3.0666,-4.0867,.6589;4.3828,-3.8302,1.7848;-1.593,-.3067,2.0223;-1.8574,-1.9606,1.4837;-2.5049,1.0476,-2.8826;-.9979,1.5282,-2.1109;-1.1218,-.0534,-2.8568;-5.4645,.0408,-.8249;-4.5468,.8204,-2.1039;-4.1794,2.8376,-.6701;-5.9418,3.289,.9327;-6.5332,1.5459,.8149; 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 1364 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 164 Dim 1046 ENuc 1827.4184979355 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 1.828e-05 Time for diagonalization 0.243 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.225 sec Total time needed 0.474 sec 8 8 8 6 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 1 276.20149999999984 AuxInfo=1/0/N:22,13,14,19,7,8,21,20,9,15,11,16,17,5,18,12,6,10,4,3,2,1/E:(2,3)(5,6)/CRV:1.3,7.3,9.3,11.3,12.3,13.3,15.3,18.3,20.1,21.1/rA:48nOO1O1CCCCCC3C3C3CCCCC3C3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s1;s11;s11;s12;s12;s16;s3s15s17;s16;s17;s20;s21;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s13;s13;s13;s14;s14;s14;s15;s15;s19;s19;s19;s20;s20;s21;s22;s22;/rC:-.0395,.2498,.2182;1.3049,-.8039,-1.2297;-4.3284,-.7632,1.5341;3.416,1.3686,-.5737;3.5226,.421,.5701;2.1508,.965,.1577;3.696,.9078,-1.983;3.8571,2.7936,-.3296;3.8972,-1.0044,.3889;1.1391,.043,-.3862;3.4332,-2.021,1.1193;-1.1492,-.6004,-.0862;2.4094,-1.8625,2.2008;3.905,-3.424,.8891;-1.9316,-.9157,1.1806;-2.1278,.1149,-.9856;-3.3674,.1138,-.4701;-3.3566,-.5465,.8423;-1.6757,.6871,-2.2766;-4.6232,.7099,-1.0201;-4.8713,2.0493,-.3871;-5.8291,2.3052,.4946;3.8641,.8614,1.504;1.7398,1.7131,.8258;3.1159,1.4912,-2.7009;4.7518,1.068,-2.2118;3.4797,-.1416,-2.1593;3.3592,3.4831,-1.0145;3.6404,3.122,.688;4.9335,2.8918,-.4855;4.6335,-1.2175,-.3812;-.7954,-1.511,-.5743;2.1268,-.8271,2.3826;2.7771,-2.2765,3.1435;1.501,-2.4208,1.9565;4.62,-3.4885,.0688;3.0666,-4.0867,.6589;4.3828,-3.8302,1.7848;-1.593,-.3067,2.0223;-1.8574,-1.9606,1.4837;-2.5049,1.0476,-2.8826;-.9979,1.5282,-2.1109;-1.1218,-.0534,-2.8568;-5.4645,.0408,-.8249;-4.5468,.8204,-2.1039;-4.1794,2.8376,-.6701;-5.9418,3.289,.9327;-6.5332,1.5459,.8149; 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" 276.20149999999984 AuxInfo=1/0/N:22,13,14,19,7,8,21,20,9,15,11,16,17,5,18,12,6,10,4,3,2,1/E:(2,3)(5,6)/CRV:1.3,7.3,9.3,11.3,12.3,13.3,15.3,18.3,20.1,21.1/rA:48nOO1O1CCCCCC3C3C3CCCCC3C3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s1;s11;s11;s12;s12;s16;s3s15s17;s16;s17;s20;s21;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s13;s13;s13;s14;s14;s14;s15;s15;s19;s19;s19;s20;s20;s21;s22;s22;/rC:-.0395,.2498,.2182;1.3049,-.8039,-1.2297;-4.3284,-.7632,1.5341;3.416,1.3686,-.5736;3.5226,.421,.5701;2.1508,.965,.1577;3.696,.9078,-1.983;3.8571,2.7936,-.3296;3.8972,-1.0044,.3889;1.1391,.043,-.3862;3.4332,-2.021,1.1193;-1.1492,-.6004,-.0862;2.4094,-1.8625,2.2008;3.905,-3.424,.8891;-1.9316,-.9157,1.1806;-2.1278,.1149,-.9856;-3.3674,.1138,-.4701;-3.3566,-.5465,.8423;-1.6757,.6871,-2.2766;-4.6232,.7099,-1.0201;-4.8713,2.0493,-.3871;-5.8291,2.3052,.4946;3.8641,.8614,1.504;1.7398,1.7131,.8258;3.1159,1.4912,-2.7009;4.7518,1.068,-2.2118;3.4797,-.1416,-2.1593;3.3592,3.4831,-1.0145;3.6404,3.122,.688;4.9335,2.8918,-.4855;4.6335,-1.2175,-.3812;-.7954,-1.511,-.5743;2.1268,-.8271,2.3826;2.7771,-2.2765,3.1435;1.501,-2.4208,1.9565;4.62,-3.4885,.0688;3.0666,-4.0867,.6589;4.3828,-3.8302,1.7848;-1.593,-.3067,2.0223;-1.8574,-1.9606,1.4837;-2.5049,1.0476,-2.8826;-.9979,1.5282,-2.1109;-1.1218,-.0534,-2.8568;-5.4645,.0408,-.8249;-4.5468,.8204,-2.1039;-4.1794,2.8376,-.6701;-5.9418,3.289,.9327;-6.5332,1.5459,.8149; 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 2878 GEPOL Volume 2236.3687 GEPOL Surface-area 1324.9446 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -965.42541795 1827.41849794 -2792.84391589 -4941.36346062 2148.51954473 -0.02989182 -1926.41613462 960.99071666 2.00461472 82.000052399017 82.000052399017 164.000104798034 -95.136775149945 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 1021 1022 1023 1024 1025 1026 1027 1028 1029 1030 1031 1032 1033 1034 1035 1036 1037 1038 1039 1040 1041 1042 1043 1044 1045 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -524.6943 -523.0752 -523.0144 -283.3565 -282.1293 -281.5288 -280.5544 -280.2409 -279.9836 -279.9772 -279.9452 -279.7505 -279.7502 -279.7342 -279.7339 -279.5289 -279.2979 -279.2474 -279.1941 -279.1845 -279.1557 -279.1171 -33.5835 -31.6981 -31.0982 -27.3446 -26.9245 -25.1588 -25.0389 -23.8985 -23.4122 -23.0051 -22.3269 -21.8866 -21.7935 -21.4795 -21.2427 -20.0796 -18.7228 -18.2647 -18.1198 -17.9001 -17.1731 -17.1118 -16.4068 -16.0999 -15.8103 -15.5697 -15.5104 -15.4097 -15.0396 -14.9578 -14.7727 -14.4719 -14.3660 -14.2137 -14.1061 -14.0031 -13.8111 -13.6423 -13.3996 -13.2256 -13.0131 -12.8918 -12.8577 -12.7370 -12.6622 -12.4779 -12.4470 -12.3296 -12.2550 -12.0267 -11.9179 -11.4269 -10.9490 -10.5427 -10.3633 -10.0678 -9.9393 -9.5491 -9.2896 -8.6738 0.6732 1.9600 2.3689 2.7274 3.0969 3.3692 3.5500 3.7103 3.9525 4.1521 4.3331 4.4751 4.5615 4.6907 4.7646 4.8773 5.0664 5.1221 5.2986 5.3552 5.4319 5.5264 5.6263 5.7139 5.8507 5.8609 6.0703 6.1965 6.2458 6.3143 6.3991 6.5170 6.5931 6.7076 6.7909 6.8529 6.8926 6.9258 7.1110 7.3817 7.4866 7.6023 7.6330 7.8057 8.0235 8.0436 8.1015 8.2180 8.2511 8.4272 8.6083 8.6362 9.0127 9.0425 9.2163 9.3295 9.5195 9.7331 9.8549 10.0780 10.1449 10.1883 10.2768 10.5731 10.6684 10.8785 10.9172 10.9460 11.0801 11.2469 11.2742 11.4781 11.5874 11.7556 11.9742 12.0003 12.1291 12.2465 12.4037 12.4556 12.5600 12.5871 12.6688 12.9467 13.0123 13.1197 13.2041 13.3153 13.4470 13.6095 13.7142 13.7786 13.8808 13.9210 14.0174 14.1050 14.1728 14.2034 14.3112 14.4118 14.4844 14.5687 14.6456 14.7408 14.8930 14.9468 14.9845 15.0839 15.1233 15.2972 15.3324 15.4669 15.4967 15.5474 15.6555 15.7712 15.8286 15.9517 16.0858 16.1113 16.2090 16.3068 16.4652 16.5522 16.5874 16.8012 16.8790 16.9565 17.1023 17.2682 17.3463 17.4786 17.5098 17.7130 17.8002 17.9196 18.0264 18.2995 18.5168 18.6478 18.8871 19.0964 19.2469 19.3519 19.5597 19.7384 19.9050 19.9482 20.0468 20.1731 20.2304 20.4574 20.5897 20.7454 20.9604 21.2164 21.3899 21.5260 21.5917 22.0200 22.1912 22.5657 22.6189 22.7475 22.9396 23.1255 23.3677 23.5223 23.5997 24.0383 24.2091 24.6034 24.7770 24.9266 24.9993 25.1615 25.3788 25.5294 25.7323 25.8446 26.0582 26.2112 26.2491 26.5276 26.6820 26.8184 26.9537 27.2868 27.3806 27.6244 27.8258 27.9289 27.9826 28.1232 28.2811 28.3116 28.3731 28.5253 28.5796 28.7796 28.8557 28.9458 29.0438 29.1757 29.3874 29.4310 29.6665 29.8355 29.8883 29.9941 30.0985 30.1513 30.2492 30.3065 30.5793 30.6625 30.7606 31.0329 31.2601 31.3403 31.3876 31.5367 31.6271 31.8169 31.8919 32.0900 32.1920 32.3564 32.3638 32.6073 32.7017 32.7841 32.9903 33.1679 33.2257 33.3442 33.3825 33.5619 33.7523 33.9645 33.9951 34.3142 34.5489 34.5682 34.7328 34.9569 35.1298 35.3430 35.4410 35.5124 35.6171 35.8215 35.8766 36.2699 36.4046 36.6563 36.7577 36.8289 37.0003 37.1994 37.2696 37.3530 37.5276 37.6657 37.9212 38.0958 38.1620 38.4511 38.5519 38.6120 38.7493 38.9947 39.2481 39.3599 39.4229 39.4953 39.7406 39.8120 40.0868 40.1657 40.2585 40.3307 40.4831 40.6287 40.7128 40.7642 41.0952 41.2292 41.4466 41.6088 41.7319 41.8715 42.0034 42.0693 42.1007 42.3960 42.4922 42.6561 42.7806 42.9619 43.0008 43.0892 43.1882 43.3101 43.3804 43.4484 43.6285 43.6953 43.8963 44.0031 44.0384 44.1228 44.3430 44.3540 44.5374 44.6831 44.7738 44.8406 44.9682 45.1221 45.1902 45.3964 45.4226 45.5424 45.7015 45.7901 45.8871 45.9776 46.1642 46.4726 46.6255 46.8899 47.0606 47.1485 47.5532 47.6541 47.7136 47.8681 48.1640 48.4798 48.5657 48.7618 49.1267 49.2479 49.6016 49.7114 49.8939 49.9714 50.4470 50.4534 50.6444 50.9593 51.2343 51.8114 52.0388 52.1944 52.5714 52.7556 52.8822 53.3488 53.5779 53.6591 53.8621 54.1740 54.5295 54.7206 55.3096 55.5711 56.0217 56.6138 56.6833 56.7869 57.2134 57.4652 57.5266 58.0755 58.3094 58.4733 58.7430 59.0152 59.1352 59.2877 59.6236 59.7465 59.7537 60.4403 60.6529 61.2025 61.2331 61.3728 61.7510 61.9502 62.2502 62.4164 62.9145 62.9523 63.3012 63.7032 63.7250 63.9753 64.2047 64.3626 64.6208 65.1933 65.3905 65.7836 66.3609 66.5684 66.9222 67.0775 67.4870 67.7448 68.3042 68.7022 68.9131 69.0262 69.6454 69.8673 70.4051 70.5034 70.7400 71.0523 71.2556 71.3562 71.6540 71.7574 71.7979 72.0710 72.2705 72.4462 72.5356 72.8947 73.2115 73.4074 73.4730 73.6820 73.7209 73.8901 74.1680 74.4549 74.5620 74.8606 74.9601 75.0609 75.2698 75.6003 75.7773 75.8855 76.0795 76.5002 76.5371 76.8068 76.8488 77.2486 77.5083 77.6767 77.7740 77.8804 78.0337 78.3906 78.5323 78.7068 78.8035 78.8680 79.0988 79.1909 79.4614 79.4952 79.6804 79.8390 79.9553 79.9973 80.1286 80.2235 80.3959 80.5617 80.7772 80.8084 80.8906 80.9959 81.1319 81.3207 81.3901 81.5010 81.7379 81.7529 82.0264 82.3154 82.3579 82.3899 82.7266 82.8224 82.9775 83.1367 83.3141 83.3242 83.6534 83.7436 83.8559 83.8752 84.2230 84.3455 84.5376 84.5888 84.6475 84.8538 84.9290 85.1403 85.2120 85.4919 85.5362 85.7082 85.9182 86.1154 86.2019 86.2638 86.3661 86.5572 86.7702 86.8165 86.8924 87.1719 87.3293 87.4131 87.4982 87.6489 87.8507 88.0879 88.1825 88.2662 88.4005 88.4495 88.6722 88.7829 88.8363 88.9285 89.2213 89.3875 89.6824 89.9323 90.0103 90.1600 90.3012 90.4421 90.5125 90.7808 90.9052 91.1494 91.3029 91.4922 91.5909 91.6440 91.7977 91.9048 92.0252 92.1989 92.3604 92.4303 92.6613 92.8660 92.9635 93.0891 93.2775 93.3815 93.6418 93.7119 93.8543 94.0421 94.2334 94.3359 94.4521 94.6156 94.6643 94.7459 94.8915 95.1881 95.3410 95.5831 95.6609 95.8993 96.0676 96.1624 96.2287 96.4579 96.6134 96.7082 96.8142 97.0734 97.1499 97.3185 97.3702 97.5133 97.6667 97.7631 97.9304 98.1707 98.2401 98.3591 98.5550 98.6444 98.9101 98.9785 99.0973 99.2143 99.5387 99.7113 99.7569 99.9025 99.9600 100.2279 100.3354 100.4578 100.5884 100.6831 101.0561 101.1809 101.2748 101.4875 101.7728 101.9526 102.0146 102.1956 102.3222 102.3720 102.4948 102.6018 102.6266 102.8920 103.0175 103.3014 103.3943 103.4636 103.7223 103.8923 103.9928 104.2063 104.2615 104.3687 104.6890 104.9899 105.1954 105.5049 105.6441 105.8432 105.9574 106.3212 106.5443 106.7011 106.8675 107.1027 107.1762 107.3678 107.4961 107.6117 107.7897 107.9638 108.0450 108.3643 108.3906 108.7759 108.8452 108.9266 109.1642 109.2752 109.3311 109.4731 109.6628 109.8223 109.8268 110.0949 110.1846 110.2876 110.4250 110.5151 110.8101 110.8926 111.1185 111.2935 111.3314 111.6599 111.7550 111.8577 111.9422 112.2148 112.2879 112.3687 112.6211 112.7830 112.9244 113.1445 113.3014 113.4639 113.6223 113.7135 113.9201 114.0404 114.2758 114.3287 114.3668 114.6530 114.7292 114.9134 115.0300 115.1488 115.4243 115.5237 115.6469 115.8243 116.0217 116.0839 116.2656 116.3816 116.5497 116.6956 116.7865 116.8330 116.9876 117.0779 117.2191 117.3499 117.4846 117.6031 117.7852 117.8930 118.0583 118.2354 118.4233 118.4867 118.6580 118.7978 119.0020 119.2609 119.4974 119.5402 119.6850 120.0984 120.4155 120.5269 120.5911 120.7055 120.9302 121.2941 121.3264 121.5168 121.9853 122.0782 122.3426 122.5232 122.7076 123.0921 123.1667 123.4658 123.6331 123.7216 123.9268 124.0202 124.2873 124.5516 125.0694 125.2050 125.3860 125.6151 125.7144 125.9803 126.5369 126.7763 127.0340 127.2143 127.4679 127.5828 127.8821 128.2992 128.7837 128.9380 129.0176 129.1490 129.5224 129.5715 129.8275 130.0423 130.1949 130.3361 130.4093 130.4443 130.7742 130.9264 131.0696 131.2956 131.3996 131.4926 132.0282 132.3158 132.4012 132.9303 133.1124 133.3788 133.4938 133.9139 134.0477 134.1847 134.2432 134.3662 134.7916 134.9249 135.0794 135.5992 135.7932 136.3225 136.4417 136.8170 137.0197 137.3662 137.6695 137.9825 138.3600 138.4698 138.9406 139.0243 139.5464 139.8079 139.8959 140.5322 140.7086 140.9408 141.2279 141.3885 141.4936 141.5302 141.6410 141.9515 142.3009 142.3571 142.9193 143.0338 143.4519 143.8068 143.9452 144.3883 144.4353 144.7045 144.8059 144.8572 144.9976 145.3148 145.5929 145.6771 145.9079 145.9647 146.1723 146.2707 146.4644 146.9772 147.1450 147.3278 147.4176 147.5170 147.7484 148.1018 148.2265 148.2961 148.7019 148.9601 149.1905 149.4195 149.5026 149.6743 149.7746 150.0011 150.2807 150.3394 150.5602 150.6267 150.7952 150.8657 151.1106 151.2943 151.2978 151.4343 151.9403 152.1643 152.4238 152.5757 152.7824 153.0277 153.5827 153.8082 154.1523 154.3326 154.7632 155.1878 155.2536 155.4997 155.7081 156.6220 156.9827 157.2200 157.4300 157.6700 157.6900 157.8296 158.1362 158.2715 158.3760 159.0578 159.1318 159.6542 159.8128 159.8835 160.3122 160.3962 160.5803 161.1829 161.4708 162.0750 163.3063 165.1172 165.7965 168.2641 171.5243 172.8130 173.2592 174.6671 176.5096 176.9891 178.0665 178.1956 180.1249 182.4553 183.0644 185.3354 185.7405 187.5845 188.7339 189.6162 193.4510 194.3567 195.3542 196.0921 196.6803 199.3165 205.6959 208.5103 613.8561 622.2814 625.6755 627.5027 632.3122 633.5191 637.9492 638.1134 639.9763 641.1553 642.7726 642.9825 645.0284 645.0819 646.2365 647.8162 649.1422 650.6380 651.4914 1199.4102 1203.4218 1214.9557 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 O C 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 -0.297080 -0.461175 -0.447507 0.137433 -0.016258 -0.112921 -0.299615 -0.265191 -0.281847 0.378590 -0.010938 0.255471 -0.267331 -0.221750 -0.138187 -0.051785 -0.068861 0.284352 -0.251071 -0.104608 -0.175001 -0.274581 0.112499 0.094411 0.099026 0.097991 0.097888 0.094776 0.086578 0.094138 0.119416 0.104293 0.092351 0.109207 0.097111 0.089059 0.093594 0.095478 0.100248 0.099316 0.104960 0.111468 0.113319 0.094999 0.109581 0.139200 0.128146 0.110810 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 O C 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 8.2971 8.4612 8.4475 5.8626 6.0163 6.1129 6.2996 6.2652 6.2818 5.6214 6.0109 5.7445 6.2673 6.2217 6.1382 6.0518 6.0689 5.7156 6.2511 6.1046 6.1750 6.2746 0.8875 0.9056 0.9010 0.9020 0.9021 0.9052 0.9134 0.9059 0.8806 0.8957 0.9076 0.8908 0.9029 0.9109 0.9064 0.9045 0.8998 0.9007 0.8950 0.8885 0.8867 0.9050 0.8904 0.8608 0.8719 0.8892 8.0000 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 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 -0.2971 -0.4612 -0.4475 0.1374 -0.0163 -0.1129 -0.2996 -0.2652 -0.2818 0.3786 -0.0109 0.2555 -0.2673 -0.2217 -0.1382 -0.0518 -0.0689 0.2844 -0.2511 -0.1046 -0.1750 -0.2746 0.1125 0.0944 0.0990 0.0980 0.0979 0.0948 0.0866 0.0941 0.1194 0.1043 0.0924 0.1092 0.0971 0.0891 0.0936 0.0955 0.1002 0.0993 0.1050 0.1115 0.1133 0.0950 0.1096 0.1392 0.1281 0.1108 2.1044 2.0254 2.0535 3.7372 3.8315 3.8343 3.8948 3.9016 3.8753 4.1001 3.6976 3.7476 3.9443 3.9249 3.9003 3.7782 3.4330 4.0879 3.9400 3.8582 3.7878 3.9477 1.0052 1.0321 1.0012 0.9986 1.0149 1.0026 1.0048 1.0022 1.0024 1.0308 1.0076 0.9990 0.9982 1.0070 0.9972 0.9964 1.0303 1.0247 1.0057 0.9992 1.0058 1.0212 1.0068 1.0013 1.0033 1.0152 2.1044 2.0254 2.0535 3.7372 3.8315 3.8343 3.8948 3.9016 3.8753 4.1001 3.6976 3.7476 3.9443 3.9249 3.9003 3.7782 3.4330 4.0879 3.9400 3.8582 3.7878 3.9477 1.0052 1.0321 1.0012 0.9986 1.0149 1.0026 1.0048 1.0022 1.0024 1.0308 1.0076 0.9990 0.9982 1.0070 0.9972 0.9964 1.0303 1.0247 1.0057 0.9992 1.0058 1.0212 1.0068 1.0013 1.0033 1.0152 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 1.1361 0.8061 1.8389 2.0121 0.9642 0.9069 0.9210 0.9374 0.8733 0.9591 1.0098 0.9960 1.0307 0.9902 0.9907 1.0003 0.9950 0.9826 0.9942 1.8433 1.0015 0.9527 0.9623 0.9216 0.9825 0.9646 1.0046 0.9812 0.9847 0.9994 0.9810 0.9813 1.0166 0.9758 0.9749 1.6470 0.9591 1.0038 0.9063 0.9985 0.9669 0.9841 0.9119 1.0062 1.0153 1.9043 0.9757 0.9975 1.0009 0 9 0 11 1 9 2 17 3 4 3 5 3 6 3 7 4 5 4 8 4 22 5 9 5 23 6 24 6 25 6 26 7 27 7 28 7 29 8 10 8 30 10 12 10 13 11 14 11 15 11 31 12 32 12 33 12 34 13 35 13 36 13 37 14 17 14 38 14 39 15 16 15 18 16 17 16 19 18 40 18 41 18 42 19 20 19 43 19 44 20 21 20 45 21 46 21 47 -0.023983736 -965.449401688003 15.59168 -14.04746 1.54422 2.74169 -1.90273 0.83896 -2.35447 1.74934 -0.60512 1.85867 4.72436