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 N N N N N 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 1 2 2 2 2 2 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 4 278.2040999999998 AuxInfo=1/0/N:19,11,12,9,15,17,20,22,21,14,8,7,10,18,13,16,6,5,3,4,2,1/E:(2,3)/CRV:7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.2,18.2,19.2,22.1/rA:45nO1NN2NN2N2CCCC3CCC3C3CC3CC3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;;s5;s2;s7;s7;s2;s8;s8;s10;s3s13;s10;s1s4s13;s4;s4;s17;s18;s5s18;s6s20;s7;s8;s9;s9;s9;s11;s11;s11;s12;s12;s12;s14;s15;s15;s15;s17;s17;s19;s19;s19;s20;s21;s22;/rC:1.565,-2.8118,1.0457;-1.8328,-.0348,.338;-1.9554,-.5158,1.5771;2.4214,-.9079,.1815;1.7428,2.595,1.0157;2.2351,3.2405,-.0215;-2.93,.7397,-.2327;-4.2162,-.098,-.2687;-3.0615,2.0566,.5201;-.6465,-.3274,-.2238;-5.3545,.6889,-.9091;-3.9997,-1.4108,-1.0143;.0487,-1.0559,.7319;-.8353,-1.1534,1.8207;-.2803,.0523,-1.6119;1.3834,-1.6635,.6777;3.6605,-1.5981,-.1948;2.3713,.4832,.076;3.5586,-2.3285,-1.5211;2.925,1.1654,-.9873;1.8092,1.2836,1.0831;2.8219,2.551,-.9802;-2.6404,.9582,-1.263;-4.4979,-.3265,.7643;-3.7379,2.7331,.0002;-3.4432,1.9048,1.5306;-2.0945,2.5565,.5915;-6.2472,.0667,-.9882;-5.0945,1.0179,-1.9185;-5.631,1.5712,-.3317;-3.246,-2.0425,-.5422;-3.6894,-1.2341,-2.0475;-4.9248,-1.9887,-1.0467;-.6692,-1.6402,2.7704;.6175,-.4745,-1.9266;-1.0689,-.2124,-2.3173;-.0964,1.1239,-1.7074;4.4551,-.8544,-.2281;3.9241,-2.291,.6036;3.3467,-1.6454,-2.3443;4.5043,-2.8267,-1.7376;2.7811,-3.092,-1.5047;3.4022,.6636,-1.818;1.4095,.8448,1.9882;3.2229,3.1311,-1.8019; 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 1331 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 162 Dim 1004 ENuc 1901.0829005068 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 1.977e-05 Time for diagonalization 0.224 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.216 sec Total time needed 0.447 sec 8 7 7 7 7 7 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 1 278.2040999999998 AuxInfo=1/0/N:19,11,12,9,15,17,20,22,21,14,8,7,10,18,13,16,6,5,3,4,2,1/E:(2,3)/CRV:7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.2,18.2,19.2,22.1/rA:45nO1NN2NN2N2CCCC3CCC3C3CC3CC3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;;s5;s2;s7;s7;s2;s8;s8;s10;s3s13;s10;s1s4s13;s4;s4;s17;s18;s5s18;s6s20;s7;s8;s9;s9;s9;s11;s11;s11;s12;s12;s12;s14;s15;s15;s15;s17;s17;s19;s19;s19;s20;s21;s22;/rC:1.565,-2.8118,1.0457;-1.8328,-.0348,.338;-1.9554,-.5158,1.5771;2.4214,-.9079,.1815;1.7428,2.595,1.0157;2.2351,3.2405,-.0215;-2.93,.7397,-.2327;-4.2162,-.098,-.2687;-3.0615,2.0566,.5201;-.6465,-.3274,-.2238;-5.3545,.6889,-.9091;-3.9997,-1.4108,-1.0143;.0487,-1.0559,.7319;-.8353,-1.1534,1.8207;-.2803,.0523,-1.6119;1.3834,-1.6635,.6777;3.6605,-1.5981,-.1948;2.3713,.4832,.076;3.5586,-2.3285,-1.5211;2.925,1.1654,-.9873;1.8092,1.2836,1.0831;2.8219,2.551,-.9802;-2.6404,.9582,-1.263;-4.4979,-.3265,.7643;-3.7379,2.7331,.0002;-3.4432,1.9048,1.5306;-2.0945,2.5565,.5915;-6.2472,.0667,-.9882;-5.0945,1.0179,-1.9185;-5.631,1.5712,-.3317;-3.246,-2.0425,-.5422;-3.6894,-1.2341,-2.0475;-4.9248,-1.9887,-1.0467;-.6692,-1.6402,2.7704;.6175,-.4745,-1.9266;-1.0689,-.2124,-2.3173;-.0964,1.1239,-1.7074;4.4551,-.8544,-.2281;3.9241,-2.291,.6036;3.3467,-1.6454,-2.3443;4.5043,-2.8267,-1.7376;2.7811,-3.092,-1.5047;3.4022,.6636,-1.818;1.4095,.8448,1.9882;3.2229,3.1311,-1.8019; 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" 278.2040999999998 AuxInfo=1/0/N:19,11,12,9,15,17,20,22,21,14,8,7,10,18,13,16,6,5,3,4,2,1/E:(2,3)/CRV:7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.2,18.2,19.2,22.1/rA:45nO1NN2NN2N2CCCC3CCC3C3CC3CC3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;;s5;s2;s7;s7;s2;s8;s8;s10;s3s13;s10;s1s4s13;s4;s4;s17;s18;s5s18;s6s20;s7;s8;s9;s9;s9;s11;s11;s11;s12;s12;s12;s14;s15;s15;s15;s17;s17;s19;s19;s19;s20;s21;s22;/rC:1.565,-2.8118,1.0457;-1.8328,-.0348,.338;-1.9554,-.5158,1.5771;2.4214,-.9079,.1815;1.7428,2.595,1.0157;2.2351,3.2405,-.0215;-2.93,.7397,-.2327;-4.2162,-.098,-.2687;-3.0615,2.0566,.5201;-.6465,-.3274,-.2238;-5.3545,.6889,-.9091;-3.9997,-1.4108,-1.0143;.0487,-1.0559,.7319;-.8353,-1.1534,1.8207;-.2803,.0523,-1.6119;1.3834,-1.6635,.6777;3.6605,-1.5981,-.1948;2.3713,.4832,.076;3.5586,-2.3285,-1.5211;2.925,1.1654,-.9873;1.8092,1.2836,1.0831;2.8219,2.551,-.9802;-2.6404,.9582,-1.263;-4.4979,-.3265,.7643;-3.7379,2.7331,.0002;-3.4432,1.9048,1.5306;-2.0945,2.5565,.5915;-6.2472,.0667,-.9882;-5.0945,1.0179,-1.9185;-5.631,1.5712,-.3317;-3.246,-2.0425,-.5422;-3.6894,-1.2341,-2.0475;-4.9248,-1.9887,-1.0467;-.6692,-1.6402,2.7704;.6175,-.4745,-1.9266;-1.0689,-.2124,-2.3173;-.0964,1.1239,-1.7074;4.4551,-.8544,-.2281;3.9241,-2.291,.6036;3.3467,-1.6454,-2.3443;4.5043,-2.8267,-1.7376;2.7811,-3.092,-1.5047;3.4022,.6636,-1.818;1.4095,.8448,1.9882;3.2229,3.1311,-1.8019; 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 2618 GEPOL Volume 2186.5950 GEPOL Surface-area 1241.3003 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -972.61601400 1901.08290051 -2873.69891450 -5095.37535855 2221.67644404 -0.04008506 -1940.90526004 968.28924604 2.00446847 81.000049869171 81.000049869171 162.000099738342 -95.346091655594 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -522.8330 -394.5195 -393.8323 -393.4881 -393.3583 -392.9096 -282.9930 -281.7342 -281.0716 -280.8976 -280.8659 -280.7598 -280.6120 -280.4063 -280.2259 -279.7054 -279.6866 -279.6534 -279.2794 -279.2012 -279.0757 -279.0463 -32.2507 -32.0379 -31.3039 -29.4967 -26.6877 -25.8999 -25.6039 -25.5312 -24.7070 -23.9208 -23.1097 -22.5485 -21.6736 -21.5074 -21.1777 -20.9159 -20.5312 -19.6822 -18.9929 -18.7772 -17.6017 -17.4756 -17.1223 -16.6407 -16.4105 -16.0512 -15.7576 -15.3723 -15.1953 -14.9693 -14.9234 -14.7462 -14.6932 -14.3543 -14.2434 -14.0560 -13.9704 -13.7153 -13.5439 -13.4086 -13.1019 -12.9674 -12.9419 -12.7429 -12.7082 -12.2689 -12.1335 -11.6288 -11.5953 -11.4008 -11.3502 -11.2822 -10.6681 -10.6512 -10.2928 -9.5382 -9.3557 -9.2265 -8.8466 0.4215 1.1115 1.8545 2.5507 3.0590 3.4755 3.8447 3.8996 4.0511 4.2263 4.2764 4.3698 4.6851 4.8554 4.9322 4.9893 5.1242 5.2281 5.4057 5.4969 5.5122 5.5175 5.7760 5.8685 5.8749 5.9872 6.0388 6.2152 6.3382 6.4660 6.5178 6.7471 6.8093 6.8603 7.0631 7.1520 7.3362 7.5388 7.5518 7.8920 7.9758 8.1383 8.2365 8.3449 8.3872 8.5831 8.6088 8.8169 9.0778 9.1897 9.2581 9.4186 9.4900 9.5937 9.7557 9.8941 9.9564 10.0938 10.2545 10.3303 10.4612 10.6380 10.7828 10.8908 11.0389 11.0794 11.2832 11.3790 11.5320 11.6893 11.7660 11.9294 12.0864 12.1565 12.2652 12.4818 12.6770 12.7494 12.9241 12.9543 13.1267 13.1648 13.3799 13.4861 13.6312 13.6642 13.7714 13.8353 13.9123 13.9966 14.1362 14.2070 14.2516 14.3488 14.4826 14.5827 14.6534 14.7456 14.7931 14.9027 14.9508 15.0243 15.0631 15.0976 15.2551 15.3161 15.4432 15.4759 15.6601 15.7639 15.7857 15.8167 16.0642 16.1412 16.4069 16.5586 16.6148 16.7382 16.8874 17.0561 17.1875 17.2312 17.4901 17.6300 17.8055 17.9274 18.0441 18.1245 18.2529 18.5376 18.5672 18.5997 18.7393 19.0301 19.1818 19.2973 19.6163 19.7331 19.7532 19.8949 20.0178 20.2646 20.4060 20.5684 20.6804 20.8659 21.2517 21.4256 21.5795 21.6505 21.7866 21.9648 22.1177 22.3529 22.4702 22.6577 22.7977 22.8851 23.2018 23.4282 23.5885 23.6650 23.7753 24.1384 24.2949 24.3697 24.4864 24.5719 24.7324 24.8109 25.1459 25.2654 25.4692 25.6815 25.9907 26.1174 26.3426 26.4273 26.6670 26.8131 26.8787 27.0343 27.1085 27.3130 27.6434 27.8524 27.9129 28.0166 28.0975 28.3987 28.6142 28.6512 28.8214 28.9038 29.0245 29.1864 29.4241 29.5578 29.8019 29.8585 29.9079 30.0307 30.2945 30.6383 30.6823 30.7599 30.8893 30.9932 31.1719 31.4872 31.5037 31.7651 31.8759 32.1500 32.2631 32.3006 32.4709 32.4967 32.6803 32.7877 32.9295 33.1250 33.2810 33.5248 33.7652 34.0205 34.1911 34.2949 34.5603 34.6518 34.7191 34.7570 34.8839 35.1472 35.1701 35.6575 35.6736 35.9825 36.0519 36.2277 36.2665 36.5562 36.7555 36.9202 37.0023 37.1176 37.2498 37.4055 37.7190 37.7275 37.8889 38.0261 38.1930 38.5450 38.6728 38.8271 38.9816 39.1203 39.4726 39.6880 39.7954 40.0384 40.1694 40.2384 40.2910 40.3728 40.7482 40.9137 41.0500 41.2494 41.4791 41.5824 41.6855 41.7784 41.9389 42.0247 42.1292 42.2523 42.4991 42.5968 42.6219 42.8699 42.9617 43.0736 43.1720 43.4049 43.5247 43.5805 43.7274 43.7512 43.9611 43.9779 44.1347 44.3419 44.4105 44.5648 44.7780 44.8235 44.8889 44.9919 45.2195 45.2946 45.5362 45.6265 45.7682 45.8924 46.0014 46.1391 46.2868 46.3627 46.5557 46.8784 47.0715 47.2196 47.2515 47.3640 47.6028 47.7554 48.0205 48.3900 48.6142 48.7342 48.9661 49.1103 49.1498 49.5577 49.8012 49.8877 50.1149 50.5707 50.6688 50.7987 51.2461 51.3289 51.6505 52.1284 52.2199 52.4190 52.5667 52.9963 53.1295 53.3070 53.4291 53.8341 53.8734 54.3141 54.4800 54.8347 55.2015 55.5825 55.7391 56.0444 56.3167 56.6728 56.9417 56.9760 57.2863 57.3482 57.6087 58.0542 58.2555 58.3703 58.8272 58.9647 59.4071 59.5899 59.7913 60.0663 60.3356 60.7269 60.8028 61.1056 61.3235 61.5757 61.9517 62.1820 62.3425 63.0890 63.1963 63.3452 63.5429 63.6756 64.0618 64.2913 64.4182 65.2020 65.4378 66.0510 66.4877 66.5923 66.8913 67.5700 67.7738 68.0990 68.1692 68.4906 68.8035 69.0184 69.3508 69.4506 69.5526 69.8765 70.0677 70.4962 70.5058 70.7751 70.9002 71.2963 71.6435 72.0160 72.1939 72.4586 72.6962 72.7698 73.0633 73.2200 73.3243 73.4418 73.6816 73.9348 74.2034 74.5700 74.7637 75.0292 75.1495 75.4992 75.5659 75.7774 76.1311 76.5253 76.6588 76.8708 76.9877 77.1896 77.3835 77.5543 77.6216 77.7630 77.9646 78.1120 78.5683 78.7357 78.8529 78.9031 79.2625 79.3734 79.4783 79.6512 79.7147 79.7616 79.9307 80.0142 80.3750 80.6130 80.6921 80.8224 80.9335 81.0311 81.3144 81.6386 81.7657 81.8387 81.8677 82.2379 82.3093 82.4689 82.7443 82.8824 83.1154 83.2692 83.3771 83.6047 83.7650 83.8535 83.9225 84.1195 84.3344 84.6067 84.7791 84.8924 85.0326 85.1378 85.3437 85.3867 85.6893 85.8032 86.0285 86.2468 86.3131 86.4854 86.6493 86.7384 86.8986 87.1210 87.2168 87.3089 87.4187 87.6055 87.7471 87.8816 88.0433 88.1841 88.4262 88.4904 88.8019 88.9198 88.9714 89.1289 89.2494 89.2593 89.4455 89.7512 89.8256 90.0049 90.0837 90.2409 90.4481 90.5402 90.8685 91.0249 91.1247 91.2568 91.3871 91.6639 91.8455 91.9896 92.0875 92.4249 92.5118 92.6248 92.8633 92.9421 93.2980 93.3433 93.4485 93.7116 93.8905 93.9490 94.2230 94.4561 94.5442 94.7725 94.8660 94.9296 95.0943 95.1629 95.4061 95.4778 95.5681 95.6539 96.1040 96.1455 96.3504 96.5643 96.6800 96.9796 97.0534 97.2233 97.4457 97.5531 97.6169 97.7670 97.9774 98.0316 98.2150 98.3308 98.4720 98.7015 98.9379 99.0685 99.1998 99.3341 99.6015 99.7737 99.8637 99.9281 100.2195 100.4045 100.4763 100.6335 100.6963 100.7969 100.8442 101.1156 101.1729 101.3774 101.7108 101.8230 101.8948 102.0561 102.2163 102.3513 102.7446 102.9710 102.9880 103.1254 103.2685 103.3730 103.5891 103.8391 103.8830 104.5089 104.5653 104.9558 105.2230 105.2893 105.5661 105.7034 105.8402 106.0416 106.1747 106.4091 106.5442 106.7670 106.8519 107.0934 107.1420 107.5305 107.7182 107.7810 107.8625 107.9644 108.2579 108.5963 108.7255 108.9023 108.9329 109.1335 109.1873 109.3360 109.6163 109.8202 110.0023 110.3271 110.4194 110.5053 110.6573 110.9045 111.0681 111.2850 111.5413 111.6232 111.7550 111.9471 112.1661 112.2839 112.4773 112.6252 112.7124 112.9614 113.0230 113.2130 113.3696 113.4706 113.6479 113.8094 113.9224 114.1611 114.3025 114.4861 114.6825 114.7211 114.8932 115.0174 115.2136 115.4260 115.4460 115.5657 115.6839 115.9176 115.9636 116.1538 116.3454 116.3788 116.6114 116.9992 117.1001 117.2369 117.3199 117.4895 117.6181 117.7576 117.9620 118.3336 118.5133 118.7362 119.1672 119.2536 119.4420 119.5064 119.7049 119.8623 120.2117 120.3342 120.6236 120.6923 120.8690 120.8977 121.2302 121.3268 121.3802 121.5304 121.5945 122.1140 122.1385 122.4502 122.7038 122.7914 122.8477 123.3183 123.4030 123.6487 124.2164 124.3328 124.5537 124.7415 124.9834 125.1567 125.4119 125.6884 126.0676 126.2626 126.4347 126.5428 127.3689 127.5272 127.5931 127.8870 127.9683 128.0844 128.4028 128.4909 128.9384 129.4746 129.6794 129.8463 130.0411 130.2746 130.4210 130.5401 130.7262 131.0135 131.1649 131.5848 131.7032 131.8869 131.9887 132.3180 132.5463 133.0748 133.4013 133.4892 133.5692 133.9213 133.9566 134.0941 134.3889 134.5707 134.8152 135.1073 135.1318 135.3977 135.8499 136.0054 136.1622 136.4217 136.6229 136.8532 137.1055 137.4981 137.6564 137.8183 138.1531 138.2114 138.5041 138.7145 138.9939 139.2002 139.3732 139.5438 139.8647 140.1076 140.2479 140.5477 140.8187 140.8689 141.0955 141.2011 141.5461 141.9029 141.9947 142.4923 142.6181 142.7283 143.0605 143.5648 143.8717 144.0091 144.1912 144.5455 144.7862 144.9260 145.1535 145.3006 145.7862 145.8190 145.9568 146.0586 146.4311 146.6392 146.9322 146.9926 147.2731 147.5831 147.6483 147.7942 148.1251 148.2041 148.3148 148.4758 148.6834 148.9035 149.3467 149.4282 149.6370 149.7186 149.9231 150.0227 150.0618 150.2942 150.3685 150.8123 150.9832 151.2177 151.5632 151.6126 151.7588 152.1187 152.3143 152.6632 152.8082 152.9367 153.4457 153.6467 153.7622 154.0245 154.2926 154.3673 154.6982 154.8822 155.0380 155.2417 155.5369 155.6510 155.8928 156.3108 156.3502 157.3295 157.5309 157.6137 157.9500 158.2362 158.3855 158.5759 158.7798 158.9677 159.2291 159.3443 159.4846 159.8599 160.1273 160.5120 160.5819 161.1157 161.3705 161.4974 162.4527 162.5504 163.4642 164.4346 165.1051 166.3268 166.7607 167.4196 170.6412 170.8781 171.7329 172.2807 173.8291 175.6508 176.8095 178.1848 179.4338 183.7716 186.8485 189.1763 189.9464 195.8765 197.4999 198.2817 198.9658 630.0857 632.2209 634.6064 635.3408 637.6653 638.5285 640.6753 641.3847 643.1431 645.6961 646.2241 646.8218 647.1601 647.9992 648.6582 649.6814 880.9876 885.2902 886.2117 905.6930 906.1144 1200.3116 -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 N N N N N 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 -0.478294 0.235055 -0.355520 -0.044846 -0.164663 -0.219284 0.005744 0.074553 -0.294489 -0.103004 -0.301524 -0.302119 -0.036351 -0.131140 -0.280934 0.372940 -0.037048 0.122490 -0.264999 -0.138336 -0.080822 -0.017241 0.090971 0.044531 0.101229 0.097640 0.098590 0.092070 0.088250 0.096576 0.093464 0.084169 0.099086 0.159274 0.108127 0.130969 0.125304 0.105182 0.097884 0.084278 0.102887 0.095528 0.159356 0.134580 0.149883 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 N N N N N 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 8.4783 6.7649 7.3555 7.0448 7.1647 7.2193 5.9943 5.9254 6.2945 6.1030 6.3015 6.3021 6.0364 6.1311 6.2809 5.6271 6.0370 5.8775 6.2650 6.1383 6.0808 6.0172 0.9090 0.9555 0.8988 0.9024 0.9014 0.9079 0.9118 0.9034 0.9065 0.9158 0.9009 0.8407 0.8919 0.8690 0.8747 0.8948 0.9021 0.9157 0.8971 0.9045 0.8406 0.8654 0.8501 8.0000 7.0000 7.0000 7.0000 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 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 -0.4783 0.2351 -0.3555 -0.0448 -0.1647 -0.2193 0.0057 0.0746 -0.2945 -0.1030 -0.3015 -0.3021 -0.0364 -0.1311 -0.2809 0.3729 -0.0370 0.1225 -0.2650 -0.1383 -0.0808 -0.0172 0.0910 0.0445 0.1012 0.0976 0.0986 0.0921 0.0882 0.0966 0.0935 0.0842 0.0991 0.1593 0.1081 0.1310 0.1253 0.1052 0.0979 0.0843 0.1029 0.0955 0.1594 0.1346 0.1499 2.0251 3.2623 2.8668 3.0631 2.9690 2.9503 3.8832 3.7815 3.9611 3.9346 3.9453 3.9336 3.3659 4.1605 3.9812 4.1169 3.8250 3.7656 3.9125 3.9129 4.1601 4.1044 1.0063 1.0357 1.0007 1.0070 1.0101 1.0052 0.9997 1.0014 1.0059 1.0040 1.0061 1.0089 1.0021 0.9977 0.9863 0.9989 1.0195 1.0031 1.0072 1.0062 0.9974 1.0251 1.0054 2.0251 3.2623 2.8668 3.0631 2.9690 2.9503 3.8832 3.7815 3.9611 3.9346 3.9453 3.9336 3.3659 4.1605 3.9812 4.1169 3.8250 3.7656 3.9125 3.9129 4.1601 4.1044 1.0063 1.0357 1.0007 1.0070 1.0101 1.0052 0.9997 1.0014 1.0059 1.0040 1.0061 1.0089 1.0021 0.9977 0.9863 0.9989 1.0195 1.0031 1.0072 1.0062 0.9974 1.0251 1.0054 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 1.9560 0.9888 0.8892 1.3910 0.1389 1.6870 1.1869 0.8586 1.0258 1.1726 1.6856 1.6256 0.9559 0.9407 1.0000 0.9335 0.9254 1.0004 0.9946 0.9878 0.9954 1.3291 0.9558 1.0003 0.9852 0.9967 0.9904 0.9915 0.9979 1.3172 0.9414 0.9652 0.9969 0.9787 0.9892 0.9322 1.0022 0.9828 1.4282 1.2707 0.9963 0.9920 0.9877 1.3847 0.9829 1.0072 0.9772 0 15 1 2 1 6 1 9 2 9 2 13 3 15 3 16 3 17 4 5 4 20 5 21 6 7 6 8 6 22 7 10 7 11 7 23 8 24 8 25 8 26 9 12 9 14 10 27 10 28 10 29 11 30 11 31 11 32 12 13 12 15 13 33 14 34 14 35 14 36 16 18 16 37 16 38 17 19 17 20 18 39 18 40 18 41 19 21 19 42 20 43 21 44 -0.025363078 -972.641377074493 -18.83004 19.44928 0.61924 -2.43937 2.43793 -0.00143 -14.88511 11.91937 -2.96574 3.02970 7.70088