Orca 5.0.2 RELEASE 1 2 3 4 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s3p2d1f 5s3p2d1f 5s3p2d1f 3s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O O O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 1 1 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 296.1928999999998 AuxInfo=1/0/N:23,15,16,10,11,22,21,12,20,17,14,8,18,9,13,19,7,6,5,3,2,4,1/E:(2,3)(4,5)/CRV:1.2,6.2,8.3,11.3,13.3,15.3,16.3,20.1,21.1,22.1/rA:45nOO1O1O1NNCCCCCC3C3C3CCCC3C3CCC2C2HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7s8;s7;s7;s8;s1s2s9;s12;s14;s14;s1s5;s3s5;s4s5s6;s6s18;s6;s21;s22;s8;s9;s10;s10;s10;s11;s11;s11;s12;s15;s15;s15;s16;s16;s16;s17;s17;s20;s20;s21;s21;s23;/rC:.0444,.668,1.1617;-.5643,2.7691,.673;2.8335,-1.4032,2.0937;2.0562,1.7131,-1.1314;2.3038,.378,.7388;3.4647,-.1098,-1.0792;-2.0672,-.003,-1.0361;-2.4948,-.4127,.3318;-2.0305,1.0138,.0985;-3.1119,.2668,-2.0924;-.7914,-.5721,-1.609;-3.9145,-.6814,.6788;-.792,1.5843,.6536;-4.4228,-.6225,1.9124;-5.8588,-.9546,2.1807;-3.621,-.2348,3.1166;1.3493,1.0539,1.5599;2.9194,-.808,1.0499;2.5651,.7651,-.5793;3.7124,-1.2005,-.1697;3.7491,-.2009,-2.4904;2.7908,-1.0541,-3.192;1.9874,-1.7587,-3.7405;-1.774,-1.0326,.8576;-2.8141,1.7613,.0417;-4.0085,.7382,-1.6897;-2.7114,.9303,-2.8613;-3.4137,-.6605,-2.5843;-1.0261,-1.4511,-2.2135;-.2969,.1493,-2.2617;-.0814,-.8903,-.8484;-4.5727,-.9741,-.1344;-6.3806,-.1071,2.6333;-6.3943,-1.2336,1.2731;-5.9449,-1.7827,2.8896;-2.603,.07,2.8781;-4.1002,.5903,3.65;-3.5633,-1.0648,3.8263;1.4931,2.1297,1.4886;1.4946,.7432,2.592;4.7717,-1.3103,.0725;3.3461,-2.1564,-.5566;4.7602,-.5902,-2.6198;3.7458,.8007,-2.9214;1.2739,-2.3808,-4.2332; Method DFT(GTOs) Exchange WB97X-D3 Correlation WB97X-D3 PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.195728 ScalDFX 0.000000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on Amount of maximum screened exact exchange 0.804272 Range separation parameter mu (erf(mu*r12)/r12) 0.250000 RI-approximation to the Coulomb term is turned on functions 1369 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 170 Dim 1021 ENuc 2001.0348774291 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 1.466e-05 Time for diagonalization 0.331 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.226 sec Total time needed 0.565 sec 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 296.1928999999998 AuxInfo=1/0/N:23,15,16,10,11,22,21,12,20,17,14,8,18,9,13,19,7,6,5,3,2,4,1/E:(2,3)(4,5)/CRV:1.2,6.2,8.3,11.3,13.3,15.3,16.3,20.1,21.1,22.1/rA:45nOO1O1O1NNCCCCCC3C3C3CCCC3C3CCC2C2HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7s8;s7;s7;s8;s1s2s9;s12;s14;s14;s1s5;s3s5;s4s5s6;s6s18;s6;s21;s22;s8;s9;s10;s10;s10;s11;s11;s11;s12;s15;s15;s15;s16;s16;s16;s17;s17;s20;s20;s21;s21;s23;/rC:.0444,.668,1.1617;-.5643,2.7691,.673;2.8335,-1.4032,2.0937;2.0562,1.7131,-1.1314;2.3038,.378,.7388;3.4647,-.1098,-1.0792;-2.0672,-.003,-1.0361;-2.4948,-.4127,.3318;-2.0305,1.0138,.0985;-3.1119,.2668,-2.0924;-.7914,-.5721,-1.609;-3.9145,-.6814,.6788;-.792,1.5843,.6536;-4.4228,-.6225,1.9124;-5.8588,-.9546,2.1807;-3.621,-.2348,3.1166;1.3493,1.0539,1.5599;2.9194,-.808,1.0499;2.5651,.7651,-.5793;3.7124,-1.2005,-.1697;3.7491,-.2009,-2.4904;2.7908,-1.0541,-3.192;1.9874,-1.7587,-3.7405;-1.774,-1.0325,.8576;-2.8141,1.7613,.0417;-4.0085,.7382,-1.6897;-2.7114,.9303,-2.8613;-3.4137,-.6605,-2.5843;-1.0261,-1.4511,-2.2135;-.2969,.1493,-2.2617;-.0814,-.8903,-.8484;-4.5727,-.9741,-.1344;-6.3806,-.1071,2.6333;-6.3943,-1.2336,1.2731;-5.9449,-1.7827,2.8896;-2.603,.07,2.8781;-4.1002,.5903,3.65;-3.5633,-1.0648,3.8263;1.4931,2.1297,1.4886;1.4946,.7432,2.592;4.7717,-1.3103,.0725;3.3461,-2.1564,-.5566;4.7602,-.5902,-2.6198;3.7458,.8007,-2.9214;1.2739,-2.3808,-4.2332; 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" 296.1928999999998 AuxInfo=1/0/N:23,15,16,10,11,22,21,12,20,17,14,8,18,9,13,19,7,6,5,3,2,4,1/E:(2,3)(4,5)/CRV:1.2,6.2,8.3,11.3,13.3,15.3,16.3,20.1,21.1,22.1/rA:45nOO1O1O1NNCCCCCC3C3C3CCCC3C3CCC2C2HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7s8;s7;s7;s8;s1s2s9;s12;s14;s14;s1s5;s3s5;s4s5s6;s6s18;s6;s21;s22;s8;s9;s10;s10;s10;s11;s11;s11;s12;s15;s15;s15;s16;s16;s16;s17;s17;s20;s20;s21;s21;s23;/rC:.0444,.668,1.1617;-.5643,2.7691,.673;2.8335,-1.4032,2.0937;2.0562,1.7131,-1.1314;2.3038,.378,.7388;3.4647,-.1098,-1.0792;-2.0672,-.003,-1.0361;-2.4948,-.4127,.3318;-2.0305,1.0138,.0985;-3.1119,.2668,-2.0924;-.7914,-.5721,-1.609;-3.9145,-.6814,.6788;-.792,1.5843,.6536;-4.4228,-.6225,1.9124;-5.8588,-.9546,2.1807;-3.621,-.2348,3.1166;1.3493,1.0539,1.5599;2.9194,-.808,1.0499;2.5651,.7651,-.5793;3.7124,-1.2005,-.1697;3.7491,-.2009,-2.4904;2.7908,-1.0541,-3.192;1.9874,-1.7587,-3.7405;-1.774,-1.0326,.8576;-2.8141,1.7613,.0417;-4.0085,.7382,-1.6897;-2.7114,.9303,-2.8613;-3.4137,-.6605,-2.5843;-1.0261,-1.4511,-2.2135;-.2969,.1493,-2.2617;-.0814,-.8903,-.8484;-4.5727,-.9741,-.1344;-6.3806,-.1071,2.6333;-6.3943,-1.2336,1.2731;-5.9449,-1.7827,2.8896;-2.603,.07,2.8781;-4.1002,.5903,3.65;-3.5633,-1.0648,3.8263;1.4931,2.1297,1.4886;1.4946,.7432,2.592;4.7717,-1.3103,.0725;3.3461,-2.1564,-.5566;4.7602,-.5902,-2.6198;3.7458,.8007,-2.9214;1.2739,-2.3808,-4.2332; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O N C H 1.6280 1.8900 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 2717 GEPOL Volume 2219.9685 GEPOL Surface-area 1328.5540 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1071.54460271 2001.03487743 -3072.57948014 -5434.42191841 2361.84243827 -0.04355235 -2138.41391480 1066.86931209 2.00438225 85.000118527161 85.000118527161 170.000237054322 -102.623460738754 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 905 906 907 908 909 910 911 912 913 914 915 916 917 918 919 920 921 922 923 924 925 926 927 928 929 930 931 932 933 934 935 936 937 938 939 940 941 942 943 944 945 946 947 948 949 950 951 952 953 954 955 956 957 958 959 960 961 962 963 964 965 966 967 968 969 970 971 972 973 974 975 976 977 978 979 980 981 982 983 984 985 986 987 988 989 990 991 992 993 994 995 996 997 998 999 1000 1001 1002 1003 1004 1005 1006 1007 1008 1009 1010 1011 1012 1013 1014 1015 1016 1017 1018 1019 1020 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -524.8518 -523.3756 -523.0898 -523.0624 -394.1826 -393.8383 -283.7551 -283.4498 -283.3745 -282.3980 -281.4989 -281.1497 -280.3008 -280.0746 -279.9590 -279.8855 -279.7765 -279.7508 -279.2475 -279.1847 -279.1638 -279.1613 -279.1607 -33.8645 -33.0977 -32.2870 -31.2519 -30.3764 -28.9477 -27.3588 -25.2290 -25.1388 -23.8924 -23.4494 -23.0633 -22.5326 -21.9831 -21.8023 -21.7498 -20.6526 -20.3991 -19.3836 -18.6631 -18.0601 -17.7022 -17.5418 -17.1110 -16.8712 -16.4907 -16.3533 -16.1967 -15.9721 -15.6420 -15.4693 -15.3572 -15.2603 -14.9750 -14.7277 -14.5702 -14.4972 -14.3692 -14.2183 -14.0938 -13.6894 -13.5925 -13.4881 -13.0664 -12.8846 -12.7834 -12.7359 -12.4665 -12.3185 -11.9424 -11.6858 -11.4962 -11.1940 -11.1139 -10.7579 -10.6655 -10.4546 -10.3570 -10.3064 -9.8551 -9.7091 -8.6306 1.6103 1.9531 2.5839 2.8097 2.9045 3.0911 3.2760 3.5506 3.8060 4.0235 4.2165 4.2511 4.4222 4.5162 4.6129 4.8646 4.9552 5.0450 5.1438 5.2568 5.3481 5.4318 5.6279 5.6497 5.8146 5.9507 6.0386 6.1661 6.2729 6.3516 6.4831 6.6112 6.6375 6.7741 6.8589 6.9365 7.0495 7.1073 7.2917 7.5615 7.6188 7.6687 7.8210 8.0144 8.0929 8.1710 8.3211 8.3729 8.5806 8.7013 8.7936 8.9568 9.1412 9.5029 9.6113 9.6634 9.9375 10.0384 10.1408 10.2390 10.3156 10.5660 10.6521 10.8148 10.9359 10.9578 11.0706 11.1876 11.2761 11.5049 11.5997 11.6832 11.7077 11.9329 12.1059 12.1398 12.1838 12.3023 12.5900 12.7332 12.8367 12.8971 13.0513 13.2007 13.2685 13.2914 13.3890 13.5201 13.5947 13.6756 13.7280 13.8494 14.0615 14.1597 14.2249 14.2881 14.4462 14.4613 14.6030 14.6676 14.7617 14.9001 15.0690 15.1648 15.2193 15.2578 15.3633 15.5371 15.6108 15.6979 15.8249 15.8701 15.9117 16.0044 16.1077 16.2184 16.2755 16.4283 16.5448 16.8665 16.9048 16.9906 17.0169 17.1629 17.3193 17.4556 17.5619 17.7449 17.8194 17.8440 18.0999 18.2645 18.3012 18.4688 18.6258 18.7353 18.8277 19.0535 19.3018 19.4392 19.5065 19.7337 19.9218 19.9890 20.1737 20.3814 20.4049 20.5911 20.7988 21.0778 21.1831 21.2872 21.5446 21.9213 21.9884 22.1526 22.3872 22.5348 22.7940 22.9804 23.0594 23.3691 23.5070 23.6955 23.8731 23.9958 24.1567 24.1656 24.6483 24.8245 24.9163 25.0222 25.3057 25.4645 25.7029 25.8006 26.1535 26.2153 26.3179 26.4506 26.5453 26.8296 26.8758 27.0136 27.3681 27.5204 27.6877 27.9130 28.0716 28.1411 28.2055 28.3075 28.4522 28.6562 28.7901 28.9202 29.0415 29.1128 29.2750 29.3444 29.6034 29.7134 29.8861 30.0042 30.1890 30.2529 30.2694 30.7028 30.7708 30.8593 31.1008 31.1431 31.3391 31.3873 31.5638 31.7010 31.9049 32.0024 32.1689 32.2350 32.3463 32.4267 32.4906 32.7789 32.7875 32.8855 33.0811 33.0989 33.2946 33.6975 33.8654 33.9286 34.0642 34.2413 34.4450 34.5403 34.8519 34.9155 35.1580 35.2509 35.4006 35.4973 35.5691 35.7281 35.9577 36.1809 36.2500 36.4326 36.7607 36.9343 36.9556 37.3556 37.5083 37.5613 37.6446 38.0100 38.0367 38.1974 38.3087 38.4843 38.6317 38.7931 39.1935 39.2836 39.4574 39.5960 39.6991 39.9078 40.0050 40.1964 40.3012 40.5252 40.8327 41.0469 41.1042 41.4960 41.7312 41.7920 41.9753 42.0422 42.1347 42.2643 42.2767 42.3389 42.4142 42.5881 42.7178 42.8212 42.9109 43.1865 43.2874 43.3383 43.5630 43.8131 43.9394 43.9809 44.1166 44.2360 44.3414 44.5544 44.5950 44.8800 44.9421 45.0137 45.1802 45.2591 45.3554 45.5367 45.6368 45.6994 45.7581 46.1513 46.2308 46.3770 46.5784 46.6917 47.0023 47.0602 47.3639 47.4507 47.7303 47.8361 48.0744 48.2499 48.3853 48.5241 48.6712 49.0703 49.1658 49.5417 49.7327 49.8084 49.9368 50.3126 50.4573 50.5407 50.9710 51.2487 51.5235 51.8120 51.8253 52.1190 52.2530 52.5934 52.6662 53.0349 53.4094 53.8078 54.2623 54.5456 54.6276 54.7515 55.0260 55.3985 55.7634 56.4126 56.6864 56.8788 56.9081 57.3025 57.6541 58.0262 58.4282 58.5657 58.6621 58.7954 59.0352 59.1839 59.3359 59.8109 59.9816 60.3194 60.7859 60.9434 61.1663 61.3948 61.5956 62.0420 62.2791 62.4344 62.6944 62.8133 63.3845 63.4923 63.8093 63.9146 64.0798 64.3656 64.6601 64.8550 65.5772 65.7357 65.9673 66.1381 66.5933 66.8552 66.9742 67.2927 67.9219 68.1128 68.5946 69.0221 69.1407 69.4820 70.1964 70.3385 70.4550 70.7768 70.8501 70.9817 71.2333 71.2765 71.5607 71.8247 72.0392 72.2261 72.6160 72.7635 72.9381 73.3303 73.5070 73.5713 73.7186 73.8254 74.1420 74.3783 74.7273 74.9526 75.1525 75.3388 75.6318 75.7111 75.9136 76.0144 76.0867 76.4113 76.5907 76.8262 76.9334 77.0877 77.2221 77.6098 77.6565 77.8349 78.1273 78.1860 78.3863 78.4411 78.7676 78.8776 79.0283 79.3968 79.4359 79.5248 79.9759 80.0182 80.2099 80.3199 80.4395 80.5251 80.6883 80.9635 80.9749 81.1397 81.2538 81.5062 81.6095 81.7012 81.8464 82.0064 82.1400 82.4280 82.6668 82.7299 82.8230 82.9365 83.0787 83.1874 83.3160 83.4507 83.5767 83.6665 83.7310 83.8785 84.0375 84.1198 84.3104 84.3508 84.5761 84.6374 84.6619 84.8328 84.9081 85.0463 85.1598 85.2750 85.4315 85.6071 85.8600 85.9163 86.0994 86.1952 86.3455 86.4165 86.6042 86.7325 86.8788 86.9132 87.1816 87.2889 87.3255 87.5276 87.8917 87.9652 88.1579 88.2266 88.3175 88.4479 88.6918 88.8751 89.1294 89.2251 89.3519 89.5364 89.6394 89.9345 89.9849 90.0871 90.1805 90.4883 90.7482 91.0008 91.1296 91.3003 91.4653 91.5681 91.6595 91.8832 92.1412 92.2658 92.4454 92.5472 92.6330 92.7561 92.9159 92.9995 93.1543 93.2920 93.3641 93.7013 93.7584 93.7926 93.8272 94.1890 94.3585 94.6356 94.6740 94.9076 95.1189 95.2598 95.3521 95.5894 95.9145 95.9707 96.2175 96.2842 96.3932 96.5409 96.6672 96.9130 97.1143 97.1477 97.2928 97.5308 97.6479 97.6987 97.9339 97.9579 98.2699 98.4543 98.5808 98.8313 98.8918 99.0287 99.2129 99.4133 99.6281 99.8248 99.9705 100.0742 100.2187 100.3527 100.3972 100.6838 100.9188 101.0437 101.1983 101.5288 101.6015 101.8372 102.0601 102.1673 102.3884 102.4973 102.7406 102.7655 102.8720 103.0931 103.4040 103.5462 103.6840 103.9463 104.2226 104.3690 104.5182 104.6643 104.9346 105.0003 105.3355 105.4499 105.5695 106.1865 106.2384 106.4108 106.4867 106.8252 107.0319 107.5123 107.8461 107.9873 108.0878 108.3373 108.5029 108.6702 108.9138 108.9435 109.0322 109.2517 109.3839 109.5652 109.7851 109.8932 110.0840 110.1694 110.3339 110.6081 110.7184 110.9287 111.1022 111.2532 111.3975 111.5177 111.8525 111.9802 112.1950 112.2906 112.3392 112.5580 112.7555 112.8806 113.0961 113.2515 113.3575 113.5862 113.8307 114.0256 114.1854 114.3887 114.4790 114.7091 115.0338 115.3873 115.4593 115.6354 115.7214 115.8277 115.9781 116.0552 116.2952 116.4962 116.7130 116.7857 116.9773 117.0141 117.2839 117.4635 117.5568 117.7003 117.9054 118.0796 118.0892 118.2651 118.4382 118.8654 119.0043 119.2102 119.4114 119.5089 119.6331 119.9235 119.9845 120.1803 120.3611 120.5901 120.7774 121.0163 121.2347 121.4151 121.8195 121.8665 122.0718 122.5430 122.8870 123.0769 123.2191 123.7239 123.8642 123.9800 124.3733 124.6478 124.9108 125.1373 125.3589 125.4413 126.0029 126.2635 126.7263 126.9344 127.0143 127.1972 127.9608 128.1058 128.2648 128.9250 129.0171 129.1928 129.2622 129.6640 129.7107 130.1350 130.3888 130.4317 130.6237 130.7157 130.8796 131.0860 131.4517 131.6002 131.7981 132.2801 132.5373 132.8222 133.0754 133.6405 133.9950 134.3524 134.4095 134.5432 134.9406 134.9619 135.3944 135.4661 135.5998 135.7966 136.1675 136.2561 136.8313 137.8823 138.2870 138.7993 138.9003 139.0384 139.4487 139.7145 139.9673 140.1529 140.2201 140.6176 140.7312 141.0876 141.3384 141.4715 141.7415 141.9561 142.0681 142.1841 142.4240 142.6487 142.7127 143.0081 143.3474 143.4090 143.6253 143.8806 144.0775 144.2798 144.4350 144.6252 144.9014 145.0445 145.1560 145.1917 145.3872 145.6383 145.8129 145.9869 146.2170 146.2905 146.6013 146.8980 146.9329 147.1948 147.4820 147.6389 147.8371 148.1586 148.1974 148.4465 148.6446 148.8764 149.1394 149.1756 149.5271 149.8781 149.9906 150.0798 150.2144 150.3836 150.6591 150.9582 151.0269 151.1337 151.4673 151.7941 151.9722 152.0636 152.2205 152.3625 152.4359 152.9728 153.0996 153.1970 153.4674 154.0173 154.2268 154.5179 154.6465 154.7325 155.0359 155.0862 155.7389 155.9908 156.7344 156.8053 157.5793 157.6805 157.9456 158.0253 158.0562 158.6936 159.1330 159.2713 159.5355 160.1065 160.3953 160.5324 160.7143 161.0503 161.1643 161.5526 161.9332 162.4497 163.0139 164.1375 164.8772 166.1012 166.2629 166.8676 168.5456 168.7826 169.5668 171.6015 172.1837 172.4633 173.0134 173.7280 176.0417 176.2095 176.5023 177.0827 177.4845 179.4421 179.8449 180.8945 182.8487 183.3629 184.9428 186.7872 187.7737 188.0320 188.1937 189.3809 192.7143 192.9763 194.5871 195.7446 195.8226 196.1648 196.7163 197.7089 200.6271 204.6561 207.7954 621.7668 625.4866 631.9354 635.1152 635.4984 638.9252 640.8370 642.4745 643.0790 643.7948 645.0099 645.4870 648.3994 648.9483 649.9806 650.7774 651.5384 903.0328 904.6178 1198.3610 1199.0964 1200.6782 1210.9834 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O O O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.276311 -0.448864 -0.446282 -0.470599 -0.105981 -0.145054 0.171518 0.007082 -0.121944 -0.300750 -0.295502 -0.306276 0.400072 -0.007407 -0.228058 -0.245288 0.057505 0.301766 0.343611 -0.005268 -0.030339 -0.416334 0.034042 0.106830 0.092298 0.092606 0.100286 0.099183 0.099142 0.098570 0.089224 0.122148 0.094458 0.088656 0.094157 0.079258 0.094831 0.100755 0.144392 0.127800 0.125505 0.126386 0.139588 0.134825 0.283765 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O O O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 8.2763 8.4489 8.4463 8.4706 7.1060 7.1451 5.8285 5.9929 6.1219 6.3008 6.2955 6.3063 5.5999 6.0074 6.2281 6.2453 5.9425 5.6982 5.6564 6.0053 6.0303 6.4163 5.9660 0.8932 0.9077 0.9074 0.8997 0.9008 0.9009 0.9014 0.9108 0.8779 0.9055 0.9113 0.9058 0.9207 0.9052 0.8992 0.8556 0.8722 0.8745 0.8736 0.8604 0.8652 0.7162 8.0000 8.0000 8.0000 8.0000 7.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.2763 -0.4489 -0.4463 -0.4706 -0.1060 -0.1451 0.1715 0.0071 -0.1219 -0.3008 -0.2955 -0.3063 0.4001 -0.0074 -0.2281 -0.2453 0.0575 0.3018 0.3436 -0.0053 -0.0303 -0.4163 0.0340 0.1068 0.0923 0.0926 0.1003 0.0992 0.0991 0.0986 0.0892 0.1221 0.0945 0.0887 0.0942 0.0793 0.0948 0.1008 0.1444 0.1278 0.1255 0.1264 0.1396 0.1348 0.2838 2.0800 2.0592 2.0736 2.0475 3.1112 3.1748 3.7294 3.7849 3.8300 3.9126 3.8898 3.8818 4.1534 3.7052 3.9295 3.9407 3.8840 4.1845 4.3465 3.9008 3.9089 3.7340 3.6135 1.0198 1.0295 1.0017 1.0019 0.9990 1.0012 1.0050 1.0046 1.0031 0.9969 1.0068 0.9958 1.0173 0.9992 0.9984 1.0199 1.0118 1.0081 1.0042 0.9869 1.0009 0.9490 2.0800 2.0592 2.0736 2.0475 3.1112 3.1748 3.7294 3.7849 3.8300 3.9126 3.8898 3.8818 4.1534 3.7052 3.9295 3.9407 3.8840 4.1845 4.3465 3.9008 3.9089 3.7340 3.6135 1.0198 1.0295 1.0017 1.0019 0.9990 1.0012 1.0050 1.0046 1.0031 0.9969 1.0068 0.9958 1.0173 0.9992 0.9984 1.0199 1.0118 1.0081 1.0042 0.9869 1.0009 0.9490 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 1.1333 0.9048 1.9272 1.9758 1.9165 0.9395 1.1247 1.0681 1.2754 0.9397 0.8922 0.9377 0.8747 0.9209 0.9537 0.9087 0.9485 1.0021 1.0186 1.0119 0.9966 0.9890 0.9985 0.9834 0.9979 0.9727 1.8573 0.9939 0.9633 0.9635 0.9832 0.9996 0.9793 0.9999 0.9838 0.9836 0.9837 0.9775 0.9887 0.9630 0.9695 1.0585 0.9928 0.9955 2.7103 0.9499 0 12 0 16 1 12 2 17 3 18 4 16 4 17 4 18 5 18 5 19 5 20 6 7 6 8 6 9 6 10 7 8 7 11 7 23 8 12 8 24 9 25 9 26 9 27 10 28 10 29 10 30 11 13 11 31 13 14 13 15 14 32 14 33 14 34 15 35 15 36 15 37 16 38 16 39 17 19 19 40 19 41 20 21 20 42 20 43 21 22 22 44 -0.024078332 -1071.568681042041 -27.00056 27.82595 0.82539 -7.84054 5.87560 -1.96494 -0.59123 -0.19099 -0.78222 2.27027 5.77057